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

• ChemBase编号: 641741
• 分子式: C21H23N5O2S2
• 平均质量: 441.56962
• 单一同位素质量: 441.129317
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)c1sccc1)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1csc(n1)c1cccs1)C)NC1CCCC1
• InChI: InChI=1S/C21H23N5O2S2/c1-25-16-8-9-26(21(28)15-12-30-20(23-15)17-7-4-10-29-17)11-14(16)18(24-25)19(27)22-13-5-2-3-6-13/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,22,27)
• InChIKey: MFDFYLHBOXIUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-methyl-5-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-5-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8161888
• LogD (pH = 7.4): 2.8161895
• Log P: 2.8161895
• 摩尔折射率: 138.5875 cm^3
• 极化性: 44.24895 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4