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

• ChemBase编号: 847021
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: s1c(C2N(CC(C)(C)C)CCC2)ccc1C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC(C)(C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C18H28N6OS/c1-18(2,3)12-24-11-5-6-13(24)14-8-9-15(26-14)17(25)19-10-4-7-16-20-22-23-21-16/h8-9,13H,4-7,10-12H2,1-3H3,(H,19,25)(H,20,21,22,23)
• InChIKey: FQOIQXDWFHGKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4442887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6549975
• LogD (pH = 7.4): 0.7136618
• Log P: 0.69885534
• 摩尔折射率: 106.2579 cm^3
• 极化性: 39.41371 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.67
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 8