5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 438468
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(C(=O)NCCn2cncc2)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C19H26N4OS/c24-19(21-10-13-22-12-9-20-14-22)18-8-7-17(25-18)16-6-3-11-23(16)15-4-1-2-5-15/h7-9,12,14-16H,1-6,10-11,13H2,(H,21,24)
• InChIKey: BYUMNNBLMWJPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(1H-imidazol-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(imidazol-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-[2-(1H-imidazol-1-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.932132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9899976
• LogD (pH = 7.4): 1.0494066
• Log P: 2.761473
• 摩尔折射率: 100.8147 cm^3
• 极化性: 38.56787 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6