2-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 331664
• 分子式: C15H13Cl2N5O
• 平均质量: 350.20262
• 单一同位素质量: 349.04971542
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)cc(n1)C)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1nnc(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H13Cl2N5O/c1-9-7-14(23)19-13(18-9)5-6-22-8-12(20-21-22)10-3-2-4-11(16)15(10)17/h2-4,7-8H,5-6H2,1H3,(H,18,19,23)
• InChIKey: CULZMFVEEGXFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[4-(2,3-dichlorophenyl)-1,2,3-triazol-1-yl]ethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[4-(2,3-dichlorophenyl)-1H-1,2,3-triazol-1-yl]ethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.743701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8925023
• LogD (pH = 7.4): 2.8757148
• Log P: 2.8927257
• 摩尔折射率: 101.0013 cm^3
• 极化性: 34.801556 Å^3
• 极化表面积: 72.17 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: 2.2
• LOG S: -3.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4