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

• ChemBase ID: 442619
• Molecular Formular: C26H30N6O2
• Molecular Mass: 458.5554
• Monoisotopic Mass: 458.24302423
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)(C)C)C
• InChI: InChI=1S/C26H30N6O2/c1-26(2,16-31(3)4)15-28-24(33)19-14-29-32(23(19)17-9-10-17)25-27-12-11-20(30-25)22-13-18-7-5-6-8-21(18)34-22/h5-8,11-14,17H,9-10,15-16H2,1-4H3,(H,28,33)
• InChIKey: FBKHHIHHQBAJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.483889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3435019
• LogD (pH = 7.4): 1.7610804
• Log P: 3.6744666
• Molar Refractivity: 132.4748 cm^3
• Polarizability: 52.286392 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.0
• LOG S: -5.92
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7