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

• ChemBase编号: 327013
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c12C(N(C(=O)c3n[nH]c(c3)C)CCc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C24H24N4O2/c1-3-30-21-11-7-5-9-18(21)23-22-17(16-8-4-6-10-19(16)25-22)12-13-28(23)24(29)20-14-15(2)26-27-20/h4-11,14,23,25H,3,12-13H2,1-2H3,(H,26,27)
• InChIKey: JARPANWQVMZPTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.831602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9273283
• LogD (pH = 7.4): 3.9271786
• Log P: 3.9273355
• 摩尔折射率: 117.7757 cm^3
• 极化性: 45.286808 Å^3
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.09
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 2