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

• ChemBase编号: 493947
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)C1CCCCC1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C17H26N6O/c1-12-15(13(2)22(4)19-12)10-21(3)17(24)16-11-23(20-18-16)14-8-6-5-7-9-14/h11,14H,5-10H2,1-4H3
• InChIKey: QFZOOADXYLYWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(1,3,5-trimethyl-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): 1.9845362
• LogD (pH = 7.4): 1.9865818
• Log P: 1.986608
• 摩尔折射率: 116.0896 cm^3
• 极化性: 34.737514 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4