3-chloro-5-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 602411
• 分子式: C16H14Cl2N4O2
• 平均质量: 365.21396
• 单一同位素质量: 364.04938107
• SMILES: c1(c2cc(c(=O)[nH]c2)Cl)nc(nn1CCO)Cc1cc(Cl)ccc1
• Canonical SMILES: OCCn1nc(nc1c1c[nH]c(=O)c(c1)Cl)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H14Cl2N4O2/c17-12-3-1-2-10(6-12)7-14-20-15(22(21-14)4-5-23)11-8-13(18)16(24)19-9-11/h1-3,6,8-9,23H,4-5,7H2,(H,19,24)
• InChIKey: GCWPQMBLZRAPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{5-[(3-chlorophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl}-1H-pyridin-2-one
• 别名: 3-chloro-5-[3-(3-chlorobenzyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8383281
• LogD (pH = 7.4): 2.8367617
• Log P: 2.8383496
• 摩尔折射率: 105.2117 cm^3
• 极化性: 34.90931 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.8
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5