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

• ChemBase编号: 630521
• 分子式: C17H16Cl2N6O2
• 平均质量: 407.25394
• 单一同位素质量: 406.07117914
• SMILES: c1(C(=O)NC(Cn2ncnc2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)Cn1cncn1
• InChI: InChI=1S/C17H16Cl2N6O2/c1-10(7-25-9-20-8-22-25)23-16(26)12-6-21-15(24-17(12)27)5-11-13(18)3-2-4-14(11)19/h2-4,6,8-10H,5,7H2,1H3,(H,23,26)(H,21,24,27)
• InChIKey: MBEKUBIVYSDEHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.861496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2912211
• LogD (pH = 7.4): 3.2913165
• Log P: 3.2914653
• 摩尔折射率: 114.533 cm^3
• 极化性: 38.277126 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.86
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6