1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 516350
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)(C)C)C
• InChI: InChI=1S/C25H30N6O3/c1-25(2,14-30(3)4)13-27-23(32)18-12-28-31(22(18)16-5-6-16)24-26-10-9-19(29-24)17-7-8-20-21(11-17)34-15-33-20/h7-12,16H,5-6,13-15H2,1-4H3,(H,27,32)
• InChIKey: PDGRVVPDCNRVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.11238926
• LogD (pH = 7.4): 1.3051893
• Log P: 3.2185755
• Molar Refractivity: 129.5231 cm^3
• Polarizability: 50.340664 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.48389
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.87
• LOG S: -4.51
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 7
• H Acceptors: 8