2-[3-(1H-indol-3-yl)-5-{[4-(propan-2-yl)morpholin-2-yl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 489827
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CC1CN(C(C)C)CCO1
• Canonical SMILES: OCCn1nc(nc1CC1OCCN(C1)C(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N5O2/c1-14(2)24-8-10-27-15(13-24)11-19-22-20(23-25(19)7-9-26)17-12-21-18-6-4-3-5-16(17)18/h3-6,12,14-15,21,26H,7-11,13H2,1-2H3
• InChIKey: KMUKIAWSYNVTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-{[4-(propan-2-yl)morpholin-2-yl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(1H-indol-3-yl)-5-[(4-isopropylmorpholin-2-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-(1H-indol-3-yl)-5-[(4-isopropylmorpholin-2-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.257063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4548477
• LogD (pH = 7.4): 2.0112526
• Log P: 2.273294
• 摩尔折射率: 127.4066 cm^3
• 极化性: 42.110413 Å^3
• 极化表面积: 79.2 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: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 6