1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase编号: 373336
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c1(C(=O)N2C3N(C(=O)c4c3cccc4)CCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c1-22-12(9-13(21-22)17(18,19)20)16(26)24-8-4-7-23-14(24)10-5-2-3-6-11(10)15(23)25/h2-3,5-6,9,14H,4,7-8H2,1H3
• InChIKey: PQKAIWSLCINNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• 别名: 1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.740023
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9480516
• LogD (pH = 7.4): 1.9480517
• Log P: 1.9480517
• 摩尔折射率: 98.4618 cm^3
• 极化性: 31.352947 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2