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

• ChemBase编号: 453124
• 分子式: C16H17ClN6O2
• 平均质量: 360.79818
• 单一同位素质量: 360.11015149
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(OC)cccc1)Cn1nc(c(c1)Cl)C
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1cc(c(n1)C)Cl)CC(=O)N
• InChI: InChI=1S/C16H17ClN6O2/c1-10-11(17)8-22(20-10)9-16-19-15(7-14(18)24)21-23(16)12-5-3-4-6-13(12)25-2/h3-6,8H,7,9H2,1-2H3,(H2,18,24)
• InChIKey: WRLUBXJTVXNWHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6809006
• LogD (pH = 7.4): 1.6810611
• Log P: 1.6810633
• 摩尔折射率: 105.087 cm^3
• 极化性: 35.81445 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6