3-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 844255
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2n(nc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-13-9-14-10-21(7-4-8-23(14)20-13)17(24)11-22-12-19-16-6-3-2-5-15(16)18(22)25/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3
• InChIKey: SNZSNIXZYDDZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-[2-(2-methyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)-2-oxoethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.178476
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15702721
• LogD (pH = 7.4): 0.15892571
• Log P: 0.15894994
• 摩尔折射率: 106.3777 cm^3
• 极化性: 34.698116 Å^3
• 极化表面积: 70.8 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: 0.78
• LOG S: -2.33
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2