4-[5-(5-methoxy-1H-indol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase编号: 514075
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nc(nn1c1ccc(C#N)cc1)C1COCC1)c1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)c1nc(nn1c1ccc(cc1)C#N)C1COCC1
• InChI: InChI=1S/C22H19N5O2/c1-28-18-6-7-19-16(10-18)11-20(24-19)22-25-21(15-8-9-29-13-15)26-27(22)17-4-2-14(12-23)3-5-17/h2-7,10-11,15,24H,8-9,13H2,1H3
• InChIKey: YDSRBVGWSYRMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(5-methoxy-1H-indol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC传统名: 4-[5-(5-methoxy-1H-indol-2-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]benzonitrile
• 别名: 4-[5-(5-methoxy-1H-indol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 13.490892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5703726
• LogD (pH = 7.4): 3.570382
• Log P: 3.5703826
• 摩尔折射率: 120.4643 cm^3
• 极化性: 43.604977 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.58
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4