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

• ChemBase编号: 330177
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)CCCn1nccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C25H28N4O/c1-18-17-19(9-10-23(18)30-2)25-24-21(20-7-3-4-8-22(20)27-24)11-16-28(25)13-6-15-29-14-5-12-26-29/h3-5,7-10,12,14,17,25,27H,6,11,13,15-16H2,1-2H3
• InChIKey: YBWBHMHFULEDON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.807193
• LogD (pH = 7.4): 4.229829
• Log P: 4.4028254
• 摩尔折射率: 132.5193 cm^3
• 极化性: 47.547493 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: 4.49
• LOG S: -5.87
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5