1-({3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}methyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 414467
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(nn1CCO)Cc1cc(Cl)ccc1
• Canonical SMILES: OCCn1nc(nc1Cn1cc(C)c(=O)[nH]c1=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN5O3/c1-11-9-22(17(26)20-16(11)25)10-15-19-14(21-23(15)5-6-24)8-12-3-2-4-13(18)7-12/h2-4,7,9,24H,5-6,8,10H2,1H3,(H,20,25,26)
• InChIKey: SWRHSFYASHCGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.003788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7840132
• LogD (pH = 7.4): 1.7831719
• Log P: 1.7842454
• 摩尔折射率: 107.6836 cm^3
• 极化性: 36.299072 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.68
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 6