6-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 381509
• 分子式: C23H21ClN4O2
• 平均质量: 420.89144
• 单一同位素质量: 420.13530361
• SMILES: c12C(N(C(=O)C3=NN(C(=O)CC3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1c1ccccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21ClN4O2/c1-27-20(29)11-10-19(26-27)23(30)28-13-12-15-14-6-3-5-9-18(14)25-21(15)22(28)16-7-2-4-8-17(16)24/h2-9,22,25H,10-13H2,1H3
• InChIKey: YBKLCEXMUZOILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-{[1-(2-chlorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.178837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5727897
• LogD (pH = 7.4): 3.5727897
• Log P: 3.5727897
• 摩尔折射率: 115.6484 cm^3
• 极化性: 45.2397 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.79
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2