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

• ChemBase编号: 676208
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccn(n1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-11-9-16(21-22)17-8-4-5-10-23(17)18(25)13-24-19(26)15-7-3-2-6-14(15)12-20-24/h2-3,6-7,9,11-12,17H,4-5,8,10,13H2,1H3
• InChIKey: FMPDDMQNTYNACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521212
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6280481
• LogD (pH = 7.4): 1.6280848
• Log P: 1.6280853
• 摩尔折射率: 109.6555 cm^3
• 极化性: 36.541145 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: 0.83
• LOG S: -2.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3