1-{[3-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 767089
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3cc(SC)ccc3)CCC2)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H22N6OS/c1-28-18-8-2-5-15(11-18)13-25-10-4-9-19(25)20(27)22-16-6-3-7-17(12-16)26-14-21-23-24-26/h2-3,5-8,11-12,14,19H,4,9-10,13H2,1H3,(H,22,27)
• InChIKey: BSONDTSBSVEYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[3-(methylthio)benzyl]-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.142648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2558919
• LogD (pH = 7.4): 2.829795
• Log P: 3.110323
• 摩尔折射率: 115.9427 cm^3
• 极化性: 43.17656 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5