N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 850746
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(n(nc1C)CCNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: Cc1nc(n(n1)CCNC(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C14H25N5O/c1-11-16-12(2)19(17-11)10-8-15-14(20)13-7-5-4-6-9-18(13)3/h13H,4-10H2,1-3H3,(H,15,20)
• InChIKey: PQHSQOUUCBPZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.339327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9134881
• LogD (pH = 7.4): -0.121651165
• Log P: 0.752144
• 摩尔折射率: 90.5115 cm^3
• 极化性: 30.210052 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: -0.08
• LOG S: -2.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4