N-(butan-2-yl)-3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 318148
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c12c(n[nH]c1CCN(C(=O)NC(CC)C)C2)c1ccc(cc1)Cl
• Canonical SMILES: CCC(NC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-11(2)19-17(23)22-9-8-15-14(10-22)16(21-20-15)12-4-6-13(18)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: YGWNQRFXDAWQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-(sec-butyl)-3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.930311
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9999728
• LogD (pH = 7.4): 3.0000641
• Log P: 3.0000653
• 摩尔折射率: 92.6906 cm^3
• 极化性: 36.287643 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.49
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2