1-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 366388
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: n1(c(nc(n1)C1CC1)Cn1c(=O)nccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=c1ncccn1Cc1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C17H14F3N5O/c18-17(19,20)12-4-1-2-5-13(12)25-14(22-15(23-25)11-6-7-11)10-24-9-3-8-21-16(24)26/h1-5,8-9,11H,6-7,10H2
• InChIKey: BPMRPPFJTWCLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-({5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyrimidin-2-one
• 别名: 1-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3393073
• LogD (pH = 7.4): 3.339408
• Log P: 3.339409
• 摩尔折射率: 89.4482 cm^3
• 极化性: 32.54023 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4