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

• ChemBase编号: 540386
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1(c(nnc1)CCNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1nncn1C
• InChI: InChI=1S/C13H23N5O/c1-17-9-5-3-4-6-11(17)13(19)14-8-7-12-16-15-10-18(12)2/h10-11H,3-9H2,1-2H3,(H,14,19)
• InChIKey: GCYZQSBZHWZVSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9226627
• LogD (pH = 7.4): -1.1495456
• Log P: -0.228816
• 摩尔折射率: 75.9866 cm^3
• 极化性: 28.457964 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: -0.4
• LOG S: -2.11
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4