1-methyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]azepane-2-carboxamide

• ChemBase编号: 857427
• 分子式: C12H21N5OS
• 平均质量: 283.39304
• 单一同位素质量: 283.14668132
• SMILES: n1c([nH]nc1)SCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCSc1[nH]ncn1
• InChI: InChI=1S/C12H21N5OS/c1-17-7-4-2-3-5-10(17)11(18)13-6-8-19-12-14-9-15-16-12/h9-10H,2-8H2,1H3,(H,13,18)(H,14,15,16)
• InChIKey: VOVPMTVLVGBQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.260696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2100792
• LogD (pH = 7.4): 0.23968537
• Log P: 0.20820263
• 摩尔折射率: 78.6658 cm^3
• 极化性: 29.766369 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.76
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5