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

• ChemBase编号: 443882
• 分子式: C16H17ClN4O
• 平均质量: 316.78538
• 单一同位素质量: 316.10908886
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)NCC=C)c1ccc(cc1)Cl
• Canonical SMILES: C=CCNC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-2-8-18-16(22)21-9-7-14-13(10-21)15(20-19-14)11-3-5-12(17)6-4-11/h2-6H,1,7-10H2,(H,18,22)(H,19,20)
• InChIKey: VSGFDMIMJAYRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-(prop-2-en-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-allyl-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: 13.888337
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4353173
• LogD (pH = 7.4): 2.4354086
• Log P: 2.4354098
• 摩尔折射率: 88.1619 cm^3
• 极化性: 34.20469 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: 2.98
• LOG S: -5.04
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3