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

• ChemBase编号: 753429
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H22N4O2S/c1-26-15-6-4-14(5-7-15)24-12-10-22-19(24)13-23-11-2-3-16(23)17-8-9-18(27-17)20(21)25/h4-10,12,16H,2-3,11,13H2,1H3,(H2,21,25)
• InChIKey: BJMZTUGPMUBPQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5218489
• LogD (pH = 7.4): 2.6115239
• Log P: 2.679301
• 摩尔折射率: 115.9155 cm^3
• 极化性: 41.02638 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.1
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 6