6-chloro-2-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 381696
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1nc(ccc1=O)Cl)C2C1CCCCC1
• Canonical SMILES: Clc1ccc(=O)n(n1)CC(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H25ClN4O2/c24-19-10-11-20(29)28(26-19)14-21(30)27-13-12-17-16-8-4-5-9-18(16)25-22(17)23(27)15-6-2-1-3-7-15/h4-5,8-11,15,23,25H,1-3,6-7,12-14H2
• InChIKey: PTJSRXQCANKHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-(2-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-(2-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 6-chloro-2-[2-(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-2-oxoethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.084439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4382172
• LogD (pH = 7.4): 3.4382172
• Log P: 3.4382172
• 摩尔折射率: 117.6431 cm^3
• 极化性: 45.70465 Å^3
• 极化表面积: 68.77 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.49
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3