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

• ChemBase编号: 699971
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)C1=NNC(=O)CC1)C2C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H22N4O2/c1-11(2)18-17-13(12-5-3-4-6-14(12)20-17)9-10-23(18)19(25)15-7-8-16(24)22-21-15/h3-6,11,18,20H,7-10H2,1-2H3,(H,22,24)
• InChIKey: MGYSPZCJNNOPKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2648985
• LogD (pH = 7.4): 2.264877
• Log P: 2.264899
• 摩尔折射率: 95.0785 cm^3
• 极化性: 37.46626 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 2