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

• ChemBase编号: 448644
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-17-11-16(27-3)4-5-18(17)22-19(14)13-24-6-8-25(9-7-24)15-10-20(26)23(2)21-12-15/h4-5,10-12,22H,6-9,13H2,1-3H3
• InChIKey: SXDCUTVSGTXHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7211793
• LogD (pH = 7.4): 1.0078596
• Log P: 1.5484324
• 摩尔折射率: 107.6829 cm^3
• 极化性: 41.122807 Å^3
• 极化表面积: 64.17 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: 1.44
• LOG S: -3.11
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 4