1-(cyclohexylmethyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 726348
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C17H26N6O/c1-14-18-8-9-22(14)11-10-21(2)17(24)16-13-23(20-19-16)12-15-6-4-3-5-7-15/h8-9,13,15H,3-7,10-12H2,1-2H3
• InChIKey: ZFPVGPBRBZVSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.836658
• LogD (pH = 7.4): 1.607001
• Log P: 1.8483477
• 摩尔折射率: 103.9444 cm^3
• 极化性: 34.904522 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6