2-chloro-4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 490851
• 分子式: C15H15ClN4O
• 平均质量: 302.7588
• 单一同位素质量: 302.0934388
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(ncc1)Cl)C1CC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C15H15ClN4O/c16-13-7-10(3-5-17-13)15(21)20-6-4-12-11(8-20)14(19-18-12)9-1-2-9/h3,5,7,9H,1-2,4,6,8H2,(H,18,19)
• InChIKey: XYNWBJVIRPGDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2-chloro-4-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• 别名: 5-(2-chloroisonicotinoyl)-3-cyclopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5483677
• LogD (pH = 7.4): 1.5487938
• Log P: 1.5487993
• 摩尔折射率: 82.2272 cm^3
• 极化性: 30.148573 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2