4-methyl-2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 590235
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-13-15-6-2-3-7-16(15)19(26)24(22-13)12-18(25)23-10-4-5-14(11-23)17-8-9-20-21-17/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,20,21)
• InChIKey: BSMCXCMFXMCSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 13.545112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6359208
• LogD (pH = 7.4): 0.636078
• Log P: 0.6360803
• 摩尔折射率: 98.9219 cm^3
• 极化性: 36.620483 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3