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

• ChemBase编号: 466905
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: s1c(C2N(Cc3n(ccn3)C)CCC2)ccc1C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1nccn1C)NCc1ccncc1
• InChI: InChI=1S/C20H23N5OS/c1-24-12-10-22-19(24)14-25-11-2-3-16(25)17-4-5-18(27-17)20(26)23-13-15-6-8-21-9-7-15/h4-10,12,16H,2-3,11,13-14H2,1H3,(H,23,26)
• InChIKey: IGZSYLSDZWFSTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7004948
• LogD (pH = 7.4): 1.846082
• Log P: 1.9094906
• 摩尔折射率: 106.7078 cm^3
• 极化性: 40.54129 Å^3
• 极化表面积: 63.05 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: 1.24
• LOG S: -1.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6