1-ethyl-3-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 825309
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C18H20N4O/c1-3-22-10-15(12(2)20-22)18(23)21-9-8-14-13-6-4-5-7-16(13)19-17(14)11-21/h4-7,10,19H,3,8-9,11H2,1-2H3
• InChIKey: QPGFISATGABRBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9702667
• LogD (pH = 7.4): 1.9703995
• Log P: 1.9704012
• 摩尔折射率: 102.0595 cm^3
• 极化性: 34.930187 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.58
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2