N-[2-(azepan-1-yl)ethyl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(propan-2-yl)propanamide

• ChemBase编号: 732255
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(CCN1CCCCCC1)C(C)C)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N(C(C)C)CCN1CCCCCC1)C)C
• InChI: InChI=1S/C19H35N5O/c1-15(2)23(13-12-22-10-8-6-7-9-11-22)19(25)16(3)14-24-18(5)20-17(4)21-24/h15-16H,6-14H2,1-5H3
• InChIKey: DMEIMTQRDOJDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(propan-2-yl)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-3-(dimethyl-1,2,4-triazol-1-yl)-N-isopropyl-2-methylpropanamide
• 别名: N-(2-azepan-1-ylethyl)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-isopropyl-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95051414
• LogD (pH = 7.4): 0.71657795
• Log P: 2.3007395
• 摩尔折射率: 114.1042 cm^3
• 极化性: 39.407185 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7