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

• ChemBase编号: 568688
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)CCC1CCCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-21(11-15-10-18-22(2)12-15)17(24)16-13-23(20-19-16)9-8-14-6-4-3-5-7-14/h10,12-14H,3-9,11H2,1-2H3
• InChIKey: YKZNYHKZTGPAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)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): 2.3372238
• LogD (pH = 7.4): 2.3373032
• Log P: 2.337304
• 摩尔折射率: 115.7572 cm^3
• 极化性: 34.892517 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: 1.87
• LOG S: -3.77
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6