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

• ChemBase编号: 848693
• 分子式: C14H14ClN7O2
• 平均质量: 347.75966
• 单一同位素质量: 347.0897504
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(OC)cccc1)c1c(c([nH]n1)N)Cl
• Canonical SMILES: COc1ccccc1n1nc(nc1c1n[nH]c(c1Cl)N)CC(=O)N
• InChI: InChI=1S/C14H14ClN7O2/c1-24-8-5-3-2-4-7(8)22-14(12-11(15)13(17)20-19-12)18-10(21-22)6-9(16)23/h2-5H,6H2,1H3,(H2,16,23)(H3,17,19,20)
• InChIKey: UZRZIFROQSSVDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.390732
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1852055
• LogD (pH = 7.4): 1.1852361
• Log P: 1.1852409
• 摩尔折射率: 100.0232 cm^3
• 极化性: 34.13685 Å^3
• 极化表面积: 137.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.69
• 极化表面积: 137.73 Å^2
• 可自由旋转的化学键: 5