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

• ChemBase编号: 454393
• 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(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[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)12-17(25)23-10-4-5-14(11-23)18-20-8-9-21-18/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,20,21)
• InChIKey: OLKCBKOHQLJSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 12.867361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14871378
• LogD (pH = 7.4): 0.56458074
• Log P: 0.6073073
• 摩尔折射率: 97.6309 cm^3
• 极化性: 36.627182 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: 0.08
• LOG S: -3.14
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3