2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 436704
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)Cn2c(=O)cc(cn2)N2CCNCC2)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)Cn1ncc(cc1=O)N1CCNCC1)cccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-10-15-4-2-3-5-17(15)24(14)19(26)13-23-18(25)11-16(12-21-23)22-8-6-20-7-9-22/h2-5,11-12,14,20H,6-10,13H2,1H3
• InChIKey: DQXQZVWRLRKYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.537201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.725955
• LogD (pH = 7.4): -1.2353867
• Log P: 0.29921287
• 摩尔折射率: 100.5134 cm^3
• 极化性: 37.641445 Å^3
• 极化表面积: 68.25 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: 1.37
• LOG S: -2.95
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3