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

• ChemBase ID: 393327
• Molecular Formular: C26H23N5O4
• Molecular Mass: 469.49192
• Monoisotopic Mass: 469.17500424
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)OC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23N5O4/c1-33-19-7-2-16(3-8-19)13-28-25(32)20-14-29-31(24(20)17-4-5-17)26-27-11-10-21(30-26)18-6-9-22-23(12-18)35-15-34-22/h2-3,6-12,14,17H,4-5,13,15H2,1H3,(H,28,32)
• InChIKey: ZCCBFAKZLCSMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4831915
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.735091
• LogD (pH = 7.4): 3.7350976
• Log P: 3.735098
• Molar Refractivity: 128.9551 cm^3
• Polarizability: 49.876507 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.27
• LOG S: -6.17
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6