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

• ChemBase编号: 627091
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1n[nH]cc1
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C23H24N4O2/c1-28-20-9-5-7-18(23(20)29-2)22-21-17(16-6-3-4-8-19(16)25-21)11-13-27(22)14-15-10-12-24-26-15/h3-10,12,22,25H,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: XUKXENPIDSOFOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.49867
• LogD (pH = 7.4): 3.5516024
• Log P: 3.552321
• 摩尔折射率: 113.8613 cm^3
• 极化性: 44.660725 Å^3
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.99
• 极化表面积: 66.17 Å^2
• 可自由旋转的化学键: 3