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

• ChemBase编号: 505004
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5O2S/c1-13(2)10-26-18-8-9-25(21(28)17-12-29-14(3)22-17)11-16(18)19(24-26)20(27)23-15-6-4-5-7-15/h12-13,15H,4-11H2,1-3H3,(H,23,27)
• InChIKey: NLMUURZKUFGKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[(2-methyl-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: 14.105563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3816354
• LogD (pH = 7.4): 2.381639
• Log P: 2.3816392
• 摩尔折射率: 124.7809 cm^3
• 极化性: 42.568928 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: 2.64
• LOG S: -6.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4