N-[(4-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 577525
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: s1c(C2N(Cc3ncc[nH]3)CCC2)ccc1C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(s1)C1CCCN1Cc1ncc[nH]1
• InChI: InChI=1S/C20H21FN4OS/c21-15-5-3-14(4-6-15)12-24-20(26)18-8-7-17(27-18)16-2-1-11-25(16)13-19-22-9-10-23-19/h3-10,16H,1-2,11-13H2,(H,22,23)(H,24,26)
• InChIKey: CLNXVELRCQJBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(4-fluorobenzyl)-5-[1-(1H-imidazol-2-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.597133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0382628
• LogD (pH = 7.4): 2.9926026
• Log P: 3.0461888
• 摩尔折射率: 104.1844 cm^3
• 极化性: 39.355892 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6