1-cycloheptyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 546493
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N6O/c1-12-9-13(2)20-16(19-12)10-18-17(24)15-11-23(22-21-15)14-7-5-3-4-6-8-14/h9,11,14H,3-8,10H2,1-2H3,(H,18,24)
• InChIKey: BWJNCERCVHDTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9965819
• LogD (pH = 7.4): 1.9968445
• Log P: 1.9968832
• 摩尔折射率: 102.5073 cm^3
• 极化性: 34.38283 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.82
• LOG S: -5.48
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4