N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-phenylazepane-1-carboxamide

• ChemBase编号: 710577
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1nc(n(n1)C(C)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)24-15(3)20-18(22-24)21-19(25)23-12-7-10-17(11-13-23)16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13H2,1-3H3,(H,21,22,25)
• InChIKey: GQFNOUXWMDUTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.650514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.357094
• LogD (pH = 7.4): 3.3570716
• Log P: 3.3570948
• 摩尔折射率: 112.4093 cm^3
• 极化性: 37.554604 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3