1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 655101
• 分子式: C17H17ClFN5O2
• 平均质量: 377.8005832
• 单一同位素质量: 377.10548071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1cc(c(c(c1)F)OC)Cl
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nnn(c1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H17ClFN5O2/c1-10-6-11(2)24(17(25)20-10)5-4-23-9-15(21-22-23)12-7-13(18)16(26-3)14(19)8-12/h6-9H,4-5H2,1-3H3
• InChIKey: QKTYRMPZHBYKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5062726
• LogD (pH = 7.4): 2.5062735
• Log P: 2.5062735
• 摩尔折射率: 107.8691 cm^3
• 极化性: 37.042988 Å^3
• 极化表面积: 72.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.73
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5