2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 788273
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: n1[nH]c(cn1)SCCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H20N6OS/c22-15(17-6-9-23-13-11-18-20-19-13)14(21-7-1-2-8-21)12-4-3-5-16-10-12/h3-5,10-11,14H,1-2,6-9H2,(H,17,22)(H,18,19,20)
• InChIKey: QVABLLSDQBURKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.649389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0255734
• LogD (pH = 7.4): 0.053979136
• Log P: 0.03679435
• 摩尔折射率: 90.8824 cm^3
• 极化性: 34.763878 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -0.83
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7