N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 452028
• 分子式: C14H17F3N6OS
• 平均质量: 374.3845896
• 单一同位素质量: 374.11366485
• SMILES: s1c(ccc1C(=O)NCc1nnn[nH]1)C1N(CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCC(F)(F)F)NCc1[nH]nnn1
• InChI: InChI=1S/C14H17F3N6OS/c15-14(16,17)5-7-23-6-1-2-9(23)10-3-4-11(25-10)13(24)18-8-12-19-21-22-20-12/h3-4,9H,1-2,5-8H2,(H,18,24)(H,19,20,21,22)
• InChIKey: SVVVCNHNOOPRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-5-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(1H-tetrazol-5-ylmethyl)-5-[1-(3,3,3-trifluoropropyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 4.11227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43337053
• LogD (pH = 7.4): -0.12695473
• Log P: -0.4030307
• 摩尔折射率: 88.5631 cm^3
• 极化性: 31.57736 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6