N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 817512
• 分子式: C19H24F3N5O
• 平均质量: 395.4219696
• 单一同位素质量: 395.19329507
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H24F3N5O/c1-17(2,3)16-23-9-10-12(7-18(4,5)8-13(10)25-16)24-15(28)11-6-14(27-26-11)19(20,21)22/h6,9,12H,7-8H2,1-5H3,(H,24,28)(H,26,27)
• InChIKey: FDKIBTFXDUQDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.360615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.048425
• LogD (pH = 7.4): 4.005621
• Log P: 4.049415
• 摩尔折射率: 99.5851 cm^3
• 极化性: 36.463123 Å^3

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.36