3-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 508423
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N6O2/c1-25-16-12(10-11-4-2-3-5-13(11)19-16)15-18-7-9-23(15)8-6-14-20-17(24)22-21-14/h2-5,7,9-10H,6,8H2,1H3,(H2,20,21,22,24)
• InChIKey: LKVWRQQTXIOQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(2-methoxyquinolin-3-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7396716
• LogD (pH = 7.4): 2.042313
• Log P: 2.0761464
• 摩尔折射率: 101.015 cm^3
• 极化性: 36.17493 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.18
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 5