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

• ChemBase编号: 353567
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cncs1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H27N5O2S/c1-13(2)10-25-16-7-8-24(20(27)17-9-21-12-28-17)11-15(16)18(23-25)19(26)22-14-5-3-4-6-14/h9,12-14H,3-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: HDQZZTVNIGVEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0051584
• LogD (pH = 7.4): 2.0051634
• Log P: 2.0051634
• 摩尔折射率: 120.4963 cm^3
• 极化性: 40.8202 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4