1-(cyclohexylmethyl)-N-methyl-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 535585
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22(13-12-16-8-4-2-5-9-16)19(24)18-15-23(21-20-18)14-17-10-6-3-7-11-17/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3
• InChIKey: VVYOKKLZILJYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8314903
• LogD (pH = 7.4): 3.8314903
• Log P: 3.8314903
• 摩尔折射率: 106.9308 cm^3
• 极化性: 36.30128 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6