3-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 820816
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccn(n1)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-11-9-16(21-22)17-8-4-5-10-24(17)18(25)12-23-13-20-15-7-3-2-6-14(15)19(23)26/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3
• InChIKey: GFNJGNDBQWIACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.142826
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3617616
• LogD (pH = 7.4): 1.3629234
• Log P: 1.3629382
• 摩尔折射率: 110.3774 cm^3
• 极化性: 36.533913 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3