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

• ChemBase编号: 344501
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cscn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H27N5O3S/c1-32-18-8-6-16(7-9-18)12-29-21-10-11-28(24(31)20-14-33-15-25-20)13-19(21)22(27-29)23(30)26-17-4-2-3-5-17/h6-9,14-15,17H,2-5,10-13H2,1H3,(H,26,30)
• InChIKey: ZNVQBVXXSKWWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0973425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.581072
• LogD (pH = 7.4): 2.581073
• Log P: 2.581073
• 摩尔折射率: 137.6718 cm^3
• 极化性: 47.39292 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -6.31
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5