5-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 610159
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O/c1-14-15(2)22-20-16(5-4-6-18(14)20)13-24-7-9-25(10-8-24)17-11-19(26)23(3)21-12-17/h4-6,11-12,22H,7-10,13H2,1-3H3
• InChIKey: QJMBNTFTPGGUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2,3-dimethyl-1H-indol-7-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.44

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.269543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81567734
• LogD (pH = 7.4): 0.9480908
• Log P: 1.9856638
• 摩尔折射率: 106.4919 cm^3
• 极化性: 40.379906 Å^3
• 极化表面积: 54.94 Å^2