1-{3-[1-(4-methoxy-2,3-dimethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase编号: 456266
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(c(c(cc1)OC)C)C)CCCn1nccc1
• Canonical SMILES: COc1ccc(c(c1C)C)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C26H30N4O/c1-18-19(2)24(31-3)11-10-20(18)26-25-22(21-8-4-5-9-23(21)28-25)12-17-29(26)14-7-16-30-15-6-13-27-30/h4-6,8-11,13,15,26,28H,7,12,14,16-17H2,1-3H3
• InChIKey: NMYKRTSCBSQBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0727553
• LogD (pH = 7.4): 4.641126
• Log P: 4.9162464
• 摩尔折射率: 137.5605 cm^3
• 极化性: 49.314026 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.02
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5