5-{1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 454870
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2S/c19-17(26)15-9-8-14(27-15)13-7-4-10-23(13)16(25)11-24-21-18(20-22-24)12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H2,19,26)
• InChIKey: ZHLQEXKMBPSSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.415635
• LogD (pH = 7.4): 2.4156349
• Log P: 2.415635
• 摩尔折射率: 123.9126 cm^3
• 极化性: 38.336216 Å^3
• 极化表面积: 107.0 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.22
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5