4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 834911
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CCC(=O)N(CC1)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C15H16F3N5O2/c1-9-7-11(15(16,17)18)23-12(19-9)8-10(20-23)14(25)22-4-3-13(24)21(2)5-6-22/h7-8H,3-6H2,1-2H3
• InChIKey: OGONQBYQOPWIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-1,4-diazepan-5-one
• 别名: 4-methyl-1-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44991523
• LogD (pH = 7.4): 0.44991577
• Log P: 0.44991577
• 摩尔折射率: 93.1467 cm^3
• 极化性: 29.896566 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.13
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2