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

• ChemBase编号: 842788
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: s1c(C2N(Cc3ccc(F)cc3)CCC2)ccc1C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC1c1ccc(s1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C21H23FN4OS/c22-16-5-3-15(4-6-16)13-26-11-1-2-18(26)19-7-8-20(28-19)21(27)24-10-9-17-12-23-14-25-17/h3-8,12,14,18H,1-2,9-11,13H2,(H,23,25)(H,24,27)
• InChIKey: FVTCJPQMRMIFBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0441675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48162434
• LogD (pH = 7.4): 2.868084
• Log P: 3.291507
• 摩尔折射率: 109.0346 cm^3
• 极化性: 41.191795 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7