3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(5-chloro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 682073
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O)C
• InChI: InChI=1S/C18H16ClN5O/c1-11-6-7-12(19)10-15(11)24-17(22-23-18(24)25)9-8-16-20-13-4-2-3-5-14(13)21-16/h2-7,10H,8-9H2,1H3,(H,20,21)(H,23,25)
• InChIKey: PAPSDXYZYKMZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.359584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2187047
• LogD (pH = 7.4): 3.8442297
• Log P: 3.8700194
• 摩尔折射率: 95.3447 cm^3
• 极化性: 37.47521 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.32
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4