N-(1H-imidazol-2-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 840749
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: s1c(C(=O)NCc2ncc[nH]2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1ncc[nH]1
• InChI: InChI=1S/C13H16N4OS/c18-13(17-8-12-15-6-7-16-12)11-4-3-10(19-11)9-2-1-5-14-9/h3-4,6-7,9,14H,1-2,5,8H2,(H,15,16)(H,17,18)
• InChIKey: DLCFATQIZJSAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.589765
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.0008473
• LogD (pH = 7.4): -1.253593
• Log P: 0.7959659
• 摩尔折射率: 74.0607 cm^3
• 极化性: 28.268446 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.29
• LOG S: -2.77
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4