N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,3-oxazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 863964
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nco1)C)C2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1ocnc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H29N5O4/c1-16-23(34-15-26-16)25(32)29-12-11-21-20(14-29)22(24(31)27-18-5-3-4-6-18)28-30(21)13-17-7-9-19(33-2)10-8-17/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,27,31)
• InChIKey: WOPPRXXWABHRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,3-oxazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,3-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5296919
• LogD (pH = 7.4): 1.5296925
• Log P: 1.5296926
• 摩尔折射率: 138.0138 cm^3
• 极化性: 47.359108 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -6.2
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5