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

• ChemBase编号: 472027
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1nnn(c1)C1CCCCCC1)C
• InChI: InChI=1S/C16H24N6O/c1-20(10-13-9-17-21(2)11-13)16(23)15-12-22(19-18-15)14-7-5-3-4-6-8-14/h9,11-12,14H,3-8,10H2,1-2H3
• InChIKey: DMWAZRTXQOGRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-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): 2.1001647
• LogD (pH = 7.4): 2.100244
• Log P: 2.1002452
• 摩尔折射率: 110.9494 cm^3
• 极化性: 33.05727 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: 1.28
• LOG S: -3.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4