1-methyl-3-(2-methylpropyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 791813
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)10-14-11-19(23(3)22-14)20(25)24-9-8-16-15-6-4-5-7-17(15)21-18(16)12-24/h4-7,11,13,21H,8-10,12H2,1-3H3
• InChIKey: KBEPHCUVMXTXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazole
• 别名: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.3685055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.965634
• LogD (pH = 7.4): 2.9657168
• Log P: 2.965718
• 摩尔折射率: 110.9649 cm^3
• 极化性: 38.620235 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3