4-{[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 381962
• 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(C2c1ccc(cc1)CC)Cc1c(n(nc1)C)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H28N4/c1-4-18-9-11-19(12-10-18)25-24-22(21-7-5-6-8-23(21)27-24)13-14-29(25)16-20-15-26-28(3)17(20)2/h5-12,15,25,27H,4,13-14,16H2,1-3H3
• InChIKey: VHMRTKUQMXJKBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0609803
• LogD (pH = 7.4): 5.0199485
• Log P: 5.067419
• 摩尔折射率: 131.465 cm^3
• 极化性: 46.828465 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -6.16
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3