N-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 743532
• 分子式: C16H17N7O2S
• 平均质量: 371.41688
• 单一同位素质量: 371.11644382
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(cc(n2nnnc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)N1CCCC1c1nccs1)n1cnnn1
• InChI: InChI=1S/C16H17N7O2S/c1-25-14-9-11(23-10-18-20-21-23)4-5-12(14)19-16(24)22-7-2-3-13(22)15-17-6-8-26-15/h4-6,8-10,13H,2-3,7H2,1H3,(H,19,24)
• InChIKey: MWRLXUGYLYQODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.346663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2785372
• LogD (pH = 7.4): 1.2786952
• Log P: 1.2787019
• 摩尔折射率: 99.2235 cm^3
• 极化性: 36.44123 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4