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

• ChemBase编号: 506380
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)Cc1ncsc1
• InChI: InChI=1S/C18H23N5O2S/c1-22-15-6-7-23(16(24)8-13-10-26-11-19-13)9-14(15)17(21-22)18(25)20-12-4-2-3-5-12/h10-12H,2-9H2,1H3,(H,20,25)
• InChIKey: KCNXZZCIVPEOTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9942365
• LogD (pH = 7.4): 0.994434
• Log P: 0.9944366
• 摩尔折射率: 110.6474 cm^3
• 极化性: 37.346684 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: 1.59
• LOG S: -4.83
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4