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

• ChemBase编号: 566740
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: N1(C(=O)Cn2nnnc2)C(c2sc(C(=O)Nc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H18N6O2S/c25-17(11-23-12-19-21-22-23)24-10-4-7-14(24)15-8-9-16(27-15)18(26)20-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,20,26)
• InChIKey: LMGKOUZDQWHKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.303829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7983476
• LogD (pH = 7.4): 1.7983426
• Log P: 1.7983478
• 摩尔折射率: 115.2661 cm^3
• 极化性: 37.8676 Å^3
• 极化表面积: 93.01 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: 1.51
• LOG S: -3.28
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5