N-{2-[3-cyclopropyl-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 818372
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1(nc(nc1CCNC(=O)C)C1CC1)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1cccc(c1C)C)C1CC1
• InChI: InChI=1S/C17H22N4O/c1-11-5-4-6-15(12(11)2)21-16(9-10-18-13(3)22)19-17(20-21)14-7-8-14/h4-6,14H,7-10H2,1-3H3,(H,18,22)
• InChIKey: CVNGNAAEMFBFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-cyclopropyl-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-cyclopropyl-2-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-{2-[3-cyclopropyl-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.75983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9181578
• LogD (pH = 7.4): 2.9181798
• Log P: 2.9181802
• 摩尔折射率: 87.6434 cm^3
• 极化性: 33.33793 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5