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

• ChemBase编号: 414345
• 分子式: C17H17ClN6OS
• 平均质量: 388.87448
• 单一同位素质量: 388.08730787
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3sc(cc3)Cl)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(s1)Cl)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H17ClN6OS/c18-16-7-6-14(26-16)10-23-8-2-5-15(23)17(25)20-12-3-1-4-13(9-12)24-11-19-21-22-24/h1,3-4,6-7,9,11,15H,2,5,8,10H2,(H,20,25)
• InChIKey: ALYHZUWKYBGIQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9451978
• LogD (pH = 7.4): 3.0868511
• Log P: 3.1650279
• 摩尔折射率: 104.0384 cm^3
• 极化性: 38.914173 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: 3.66
• LOG S: -3.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5