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

• ChemBase编号: 431767
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)NCC2CN(Cc3[nH]c4c(c3)cccc4)CC2)scnc1
• Canonical SMILES: O=C(c1cncs1)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4OS/c23-18(17-9-19-12-24-17)20-8-13-5-6-22(10-13)11-15-7-14-3-1-2-4-16(14)21-15/h1-4,7,9,12-13,21H,5-6,8,10-11H2,(H,20,23)
• InChIKey: PCYUCPZLKBXWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2255721
• LogD (pH = 7.4): 0.522057
• Log P: 1.6664256
• 摩尔折射率: 96.1715 cm^3
• 极化性: 37.591717 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5