N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 548360
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1(c(nnc1C)SCCNC(=O)C1N(C)CCCCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCCCN2C)nnc1C
• InChI: InChI=1S/C15H27N5OS/c1-4-20-12(2)17-18-15(20)22-11-9-16-14(21)13-8-6-5-7-10-19(13)3/h13H,4-11H2,1-3H3,(H,16,21)
• InChIKey: UWQJNTXGCJTQPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.356815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2078737
• LogD (pH = 7.4): 0.52367204
• Log P: 1.070907
• 摩尔折射率: 93.0613 cm^3
• 极化性: 35.131195 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6