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

• ChemBase编号: 341215
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(c(c2c1cccc2)CN1CCN(c2cc(=O)[nH]nc2)CC1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CN1CCN(CC1)c1cn[nH]c(=O)c1)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)14-27-17(3)20(19-6-4-5-7-21(19)27)15-25-8-10-26(11-9-25)18-12-22(28)24-23-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,24,28)
• InChIKey: GELTUFJBCVZMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4805503
• Log P: 2.5521555
• 摩尔折射率: 115.1949 cm^3
• 极化性: 44.066723 Å^3
• 极化表面积: 52.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.38675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24718577

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.67
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1