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

• ChemBase编号: 749413
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: s1c(C(=O)Nc2c(Cn3c(ncc3)C)cccc2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccccc1Cn1ccnc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-21-11-12-24(14)13-15-5-2-3-6-16(15)23-20(25)19-9-8-18(26-19)17-7-4-10-22-17/h2-3,5-6,8-9,11-12,17,22H,4,7,10,13H2,1H3,(H,23,25)
• InChIKey: HCIJHBQPKGEFGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.36
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.74

JChem

• 摩尔折射率: 105.6295 cm^3
• 极化性: 39.701733 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.149048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0740854
• LogD (pH = 7.4): 0.88937104
• Log P: 3.0871086