1-{2-[3-(2-methoxyethyl)-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 821759
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nc(n1)CCOC)CCn1c(=O)[nH]c2c1cccc2)c1nccc(c1)C
• Canonical SMILES: COCCc1nn(c(n1)CCn1c(=O)[nH]c2c1cccc2)c1nccc(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-14-7-10-21-19(13-14)26-18(23-17(24-26)9-12-28-2)8-11-25-16-6-4-3-5-15(16)22-20(25)27/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,22,27)
• InChIKey: PORPMJZGQKFAPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3491547
• LogD (pH = 7.4): 3.3493447
• Log P: 3.3493485
• 摩尔折射率: 108.2605 cm^3
• 极化性: 39.581486 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7