2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 556778
• 分子式: C16H14Cl2N6O2
• 平均质量: 393.22736
• 单一同位素质量: 392.05552908
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H14Cl2N6O2/c1-8-21-14(24-23-8)7-20-15(25)10-6-19-13(22-16(10)26)5-9-11(17)3-2-4-12(9)18/h2-4,6H,5,7H2,1H3,(H,20,25)(H,19,22,26)(H,21,23,24)
• InChIKey: ATZHLRVKWIVRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.038381
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5724847
• LogD (pH = 7.4): 3.5633435
• Log P: 3.5729432
• 摩尔折射率: 99.3732 cm^3
• 极化性: 36.37859 Å^3
• 极化表面积: 116.68 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: 6
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.64
• 极化表面积: 116.68 Å^2
• 可自由旋转的化学键: 5