1-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 428420
• 分子式: C15H13ClFN5O2
• 平均质量: 349.7474232
• 单一同位素质量: 349.07418058
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1n(Cc2c(Cl)cccc2F)ncn1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1Cn1cc(C)c(=O)[nH]c1=O)Cl
• InChI: InChI=1S/C15H13ClFN5O2/c1-9-5-21(15(24)20-14(9)23)7-13-18-8-19-22(13)6-10-11(16)3-2-4-12(10)17/h2-5,8H,6-7H2,1H3,(H,20,23,24)
• InChIKey: NDZGBCOIAQUMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-({2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.50379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7736932
• LogD (pH = 7.4): 1.7707629
• Log P: 1.7741352
• 摩尔折射率: 96.874 cm^3
• 极化性: 31.830492 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.53
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4