1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 377240
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3sc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(s1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N6OS/c1-13-7-8-16(26-13)11-23-9-3-6-17(23)18(25)20-14-4-2-5-15(10-14)24-12-19-21-22-24/h2,4-5,7-8,10,12,17H,3,6,9,11H2,1H3,(H,20,25)
• InChIKey: BJQJAHMKCPEHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.14269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6367554
• LogD (pH = 7.4): 2.392373
• Log P: 3.040848
• 摩尔折射率: 105.13 cm^3
• 极化性: 38.717155 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5