1-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}azepane-2-carboxamide

• ChemBase编号: 386640
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nnc1)CNC(=O)C1N(C)CCCCC1)CCc1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C19H27N5O/c1-23-12-7-3-6-10-17(23)19(25)20-14-18-22-21-15-24(18)13-11-16-8-4-2-5-9-16/h2,4-5,8-9,15,17H,3,6-7,10-14H2,1H3,(H,20,25)
• InChIKey: LDZATWVBIZXBPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2324295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85972077
• LogD (pH = 7.4): 0.8964384
• Log P: 1.5473056
• 摩尔折射率: 100.6548 cm^3
• 极化性: 37.960163 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6