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

• ChemBase编号: 540030
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C16H24N6O/c1-12-8-17-15(18-12)11-21(2)16(23)14-10-22(20-19-14)9-13-6-4-3-5-7-13/h8,10,13H,3-7,9,11H2,1-2H3,(H,17,18)
• InChIKey: PAYLCGHNZGGLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0006031
• LogD (pH = 7.4): 1.609692
• Log P: 1.6288958
• 摩尔折射率: 99.0491 cm^3
• 极化性: 33.069523 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.33
• LOG S: -4.01
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5