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

• ChemBase编号: 666015
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: s1c(C2N(Cc3ncc[nH]3)CCC2)ccc1C(=O)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ncc[nH]1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H20N6OS/c27-20(24-14-3-4-15-13(10-14)11-23-25-15)18-6-5-17(28-18)16-2-1-9-26(16)12-19-21-7-8-22-19/h3-8,10-11,16H,1-2,9,12H2,(H,21,22)(H,23,25)(H,24,27)
• InChIKey: TXPVNDXKEBTVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.21
• 极化表面积: 89.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.490361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5568248
• LogD (pH = 7.4): 2.4707553
• Log P: 2.519644
• 摩尔折射率: 110.9289 cm^3
• 极化性: 42.32595 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5