N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 364160
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29N5O2S/c1-31-19-8-6-17(7-9-19)14-29-21-10-12-28(16-22-25-11-13-32-22)15-20(21)23(27-29)24(30)26-18-4-2-3-5-18/h6-9,11,13,18H,2-5,10,12,14-16H2,1H3,(H,26,30)
• InChIKey: HRFLPCQLODHKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5371735
• LogD (pH = 7.4): 2.9043672
• Log P: 2.9117935
• 摩尔折射率: 137.0417 cm^3
• 极化性: 47.792904 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.44
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6