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

• ChemBase编号: 391722
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1nsnc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H26N6O3S/c1-32-17-8-6-15(7-9-17)13-29-20-10-11-28(23(31)19-12-24-33-27-19)14-18(20)21(26-29)22(30)25-16-4-2-3-5-16/h6-9,12,16H,2-5,10-11,13-14H2,1H3,(H,25,30)
• InChIKey: SSTAEZPPLBSCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-(1,2,5-thiadiazol-3-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3047314
• LogD (pH = 7.4): 2.3047318
• Log P: 2.3047318
• 摩尔折射率: 137.2396 cm^3
• 极化性: 46.59227 Å^3
• 极化表面积: 102.24 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: 2.77
• LOG S: -5.97
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5