2-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 688640
• 分子式: C16H17ClN6O2
• 平均质量: 360.79818
• 单一同位素质量: 360.11015149
• SMILES: c1(c2n(nc(c2Cl)C)C)n(nc(n1)CC(=O)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1n(C)nc(c1Cl)C)CC(=O)N
• InChI: InChI=1S/C16H17ClN6O2/c1-9-14(17)15(22(2)20-9)16-19-13(8-12(18)24)21-23(16)10-4-6-11(25-3)7-5-10/h4-7H,8H2,1-3H3,(H2,18,24)
• InChIKey: RDSLRHAXLRDDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(4-chloro-2,5-dimethylpyrazol-3-yl)-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.900664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.715763
• LogD (pH = 7.4): 1.7158061
• Log P: 1.7158067
• 摩尔折射率: 116.1265 cm^3
• 极化性: 36.477398 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 5