2-{2-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one

• ChemBase编号: 640537
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1CC(=O)N(CC1C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O4/c1-14-11-24(15-6-5-7-16(10-15)29-2)19(26)12-23(14)20(27)13-25-21(28)17-8-3-4-9-18(17)22-25/h3-10,14,22H,11-13H2,1-2H3
• InChIKey: FINVKNRYEWUBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-indazol-3-one
• IUPAC传统名: 2-{2-[4-(3-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}-1H-indazol-3-one
• 别名: 2-{2-[4-(3-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl}-1,2-dihydro-3H-indazol-3-one

理论计算性质

JChem

• Acid pKa: 10.049436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.808508
• LogD (pH = 7.4): 1.8076875
• Log P: 1.8086424
• 摩尔折射率: 107.7467 cm^3
• 极化性: 40.28737 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.75
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4