N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 618545
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)CSc1nc[nH]n1
• InChI: InChI=1S/C16H23N7OS/c1-22-6-3-7-23(9-8-22)15-13(4-2-5-17-15)10-18-14(24)11-25-16-19-12-20-21-16/h2,4-5,12H,3,6-11H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: LMBSNTJPXRXMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.152431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.31967
• LogD (pH = 7.4): -0.47635615
• Log P: 0.23205031
• 摩尔折射率: 102.6888 cm^3
• 极化性: 37.76971 Å^3
• 极化表面积: 90.04 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6