N-{[3-(methylsulfanyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 449237
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H22N6OS/c1-24-14-6-4-5-13(9-14)10-17-16(23)12-22-15(18-19-20-22)11-21-7-2-3-8-21/h4-6,9H,2-3,7-8,10-12H2,1H3,(H,17,23)
• InChIKey: FEPONCSBCDTAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methylsulfanyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-{[3-(methylsulfanyl)phenyl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[3-(methylthio)benzyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.894884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.124398746
• LogD (pH = 7.4): 0.9843706
• Log P: 1.0204794
• 摩尔折射率: 109.1203 cm^3
• 极化性: 36.61616 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6