3-{1-[2-(8-methoxy-2H-chromen-3-yl)-1H-imidazol-1-yl]ethyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 756102
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(C(c2n(cnn2)CCC)C)ccn1)C1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCn1cnnc1C(n1ccnc1C1=Cc2c(OC1)c(OC)ccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-4-9-24-13-22-23-19(24)14(2)25-10-8-21-20(25)16-11-15-6-5-7-17(26-3)18(15)27-12-16/h5-8,10-11,13-14H,4,9,12H2,1-3H3
• InChIKey: SATAAOYZJUHZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(8-methoxy-2H-chromen-3-yl)-1H-imidazol-1-yl]ethyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{1-[2-(8-methoxy-2H-chromen-3-yl)imidazol-1-yl]ethyl}-4-propyl-1,2,4-triazole
• 别名: 3-{1-[2-(8-methoxy-2H-chromen-3-yl)-1H-imidazol-1-yl]ethyl}-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9349105
• LogD (pH = 7.4): 2.3952463
• Log P: 2.4081843
• 摩尔折射率: 105.3371 cm^3
• 极化性: 39.212414 Å^3
• 极化表面积: 66.99 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: 0
• Log P: 3.59
• LOG S: -4.93
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 6