N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 515457
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4OS/c24-19(17-12-22-18(25-17)13-23-9-3-4-10-23)20-8-7-14-11-21-16-6-2-1-5-15(14)16/h1-2,5-6,11-12,21H,3-4,7-10,13H2,(H,20,24)
• InChIKey: GAKRDFKPXTYXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.8

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.467636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3120519
• LogD (pH = 7.4): 2.3171813
• Log P: 2.3710513
• 摩尔折射率: 100.8904 cm^3
• 极化性: 39.43612 Å^3
• 极化表面积: 61.02 Å^2