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

• ChemBase ID: 340163
• Molecular Formular: C24H28N6O3
• Molecular Mass: 448.51752
• Monoisotopic Mass: 448.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C24H28N6O3/c1-3-29(4-2)12-11-25-23(31)18-14-27-30(22(18)16-5-6-16)24-26-10-9-19(28-24)17-7-8-20-21(13-17)33-15-32-20/h7-10,13-14,16H,3-6,11-12,15H2,1-2H3,(H,25,31)
• InChIKey: IUVHPKKFSHHVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474283
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3208832
• LogD (pH = 7.4): 1.2524644
• Log P: 2.9005566
• Molar Refractivity: 125.3956 cm^3
• Polarizability: 48.500164 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.86
• LOG S: -4.6
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6