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

• ChemBase编号: 441941
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1ncsc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H29N5O2S/c1-14(2)10-26-18-7-8-25(19(27)9-16-12-29-13-22-16)11-17(18)20(24-26)21(28)23-15-5-3-4-6-15/h12-15H,3-11H2,1-2H3,(H,23,28)
• InChIKey: XOMDDFNJMWMNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-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-(2-methylpropyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-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: 14.105652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2385397
• LogD (pH = 7.4): 2.238737
• Log P: 2.2387397
• 摩尔折射率: 124.3916 cm^3
• 极化性: 42.84195 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5