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

• ChemBase编号: 658168
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(ncc1)Cl)C)C(=O)NC1CCCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H22ClN5O2/c1-24-15-7-9-25(19(27)12-6-8-21-16(20)10-12)11-14(15)17(23-24)18(26)22-13-4-2-3-5-13/h6,8,10,13H,2-5,7,9,11H2,1H3,(H,22,26)
• InChIKey: RCOOIQAUAOHSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5761764
• LogD (pH = 7.4): 1.5761775
• Log P: 1.5761776
• 摩尔折射率: 115.4688 cm^3
• 极化性: 38.54752 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -5.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3