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

• ChemBase编号: 711972
• 分子式: C21H24N6O2S
• 平均质量: 424.51926
• 单一同位素质量: 424.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1ncsc1)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cscn1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H24N6O2S/c1-14(2)10-27-18-5-7-26(21(29)17-12-30-13-24-17)11-16(18)19(25-27)20(28)23-9-15-4-3-6-22-8-15/h3-4,6,8,12-14H,5,7,9-11H2,1-2H3,(H,23,28)
• InChIKey: JPMYGPCEHIKUHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.3381447
• LogD (pH = 7.4): 1.4096595
• Log P: 1.4106733
• 摩尔折射率: 126.3827 cm^3
• 极化性: 42.8679 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.90311
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.14
• LOG S: -5.12
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1