N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 633433
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1)CNC(=O)C1N(C)CCCCC1)C1CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H29N5O/c1-21-11-7-3-6-10-15(21)17(23)18-12-16-20-19-13-22(16)14-8-4-2-5-9-14/h13-15H,2-12H2,1H3,(H,18,23)
• InChIKey: RCWJKTGAIRZEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.237673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0726141
• LogD (pH = 7.4): 0.683392
• Log P: 1.3334417
• 摩尔折射率: 92.3014 cm^3
• 极化性: 35.08548 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4