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

• ChemBase编号: 677235
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)CCN(C)C
• InChI: InChI=1S/C15H27N5O/c1-18(2)9-10-19(3)15(21)14-12-20(17-16-14)11-13-7-5-4-6-8-13/h12-13H,4-11H2,1-3H3
• InChIKey: RKFRGQIBDBNYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-N-methyl-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): -1.0176618
• LogD (pH = 7.4): 0.7376546
• Log P: 1.8370006
• 摩尔折射率: 95.5823 cm^3
• 极化性: 31.927078 Å^3
• 极化表面积: 54.26 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: 0.57
• LOG S: -1.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6