1-ethyl-3-methyl-4-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase编号: 351693
• 分子式: C25H28N4
• 平均质量: 384.51662
• 单一同位素质量: 384.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)C
• InChI: InChI=1S/C25H28N4/c1-4-29-16-19(18(3)27-29)15-28-14-13-22-21-11-7-8-12-23(21)26-24(22)25(28)20-10-6-5-9-17(20)2/h5-12,16,25-26H,4,13-15H2,1-3H3
• InChIKey: SURZUNTYSGYRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7430809
• LogD (pH = 7.4): 4.8419375
• Log P: 4.911467
• 摩尔折射率: 131.0544 cm^3
• 极化性: 46.827988 Å^3
• 极化表面积: 36.85 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: 1
• Log P: 4.89
• LOG S: -5.87
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3