2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 702755
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: n1(C2CN(c3nc(C(F)(F)F)c4c(n3)CCCC4)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)c1nc2CCCCc2c(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H20F3N5/c1-10-7-11(2)25(23-10)12-8-24(9-12)16-21-14-6-4-3-5-13(14)15(22-16)17(18,19)20/h7,12H,3-6,8-9H2,1-2H3
• InChIKey: JWXQVAOEUSLFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8716373
• LogD (pH = 7.4): 3.875144
• Log P: 3.8751888
• 摩尔折射率: 100.1918 cm^3
• 极化性: 31.951439 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2