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

• ChemBase编号: 568380
• 分子式: C17H16Cl2N6O2
• 平均质量: 407.25394
• 单一同位素质量: 406.07117914
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCn1cncn1
• InChI: InChI=1S/C17H16Cl2N6O2/c18-13-3-1-4-14(19)11(13)7-15-22-8-12(17(27)24-15)16(26)21-5-2-6-25-10-20-9-23-25/h1,3-4,8-10H,2,5-7H2,(H,21,26)(H,22,24,27)
• InChIKey: HLJQVFWEUFUAHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.863091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.953775
• LogD (pH = 7.4): 2.953878
• Log P: 2.9540265
• 摩尔折射率: 114.9796 cm^3
• 极化性: 38.277218 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.75
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7