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

• ChemBase编号: 624946
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1n[nH]cc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C22H22N4/c1-15-6-2-3-7-17(15)22-21-19(18-8-4-5-9-20(18)24-21)11-13-26(22)14-16-10-12-23-25-16/h2-10,12,22,24H,11,13-14H2,1H3,(H,23,25)
• InChIKey: QQEZGFCQZXAUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.9761 cm^3
• 极化性: 41.4574 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.187008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9664178
• LogD (pH = 7.4): 4.3724294
• Log P: 4.381085

Provided by Chembridge

• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 4.12
• LOG S: -4.4