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

• ChemBase编号: 608523
• 分子式: C24H28N6O3S
• 平均质量: 480.58252
• 单一同位素质量: 480.19435979
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nns1)C)C2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1snnc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H28N6O3S/c1-15-22(34-28-26-15)24(32)29-12-11-20-19(14-29)21(23(31)25-17-5-3-4-6-17)27-30(20)13-16-7-9-18(33-2)10-8-16/h7-10,17H,3-6,11-14H2,1-2H3,(H,25,31)
• InChIKey: UHMPFRJQSJBGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(4-methyl-1,2,3-thiadiazole-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-1,2,3-thiadiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-[(4-methyl-1,2,3-thiadiazol-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: 14.097345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3889763
• LogD (pH = 7.4): 2.388977
• Log P: 2.3889773
• 摩尔折射率: 141.509 cm^3
• 极化性: 48.335144 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: 2.09
• LOG S: -6.27
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5