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

• ChemBase编号: 576058
• 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(C2c1c(OC)cccc1)Cc1n[nH]c(c1)C(C)C
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C25H28N4O/c1-16(2)22-14-17(27-28-22)15-29-13-12-19-18-8-4-6-10-21(18)26-24(19)25(29)20-9-5-7-11-23(20)30-3/h4-11,14,16,25-26H,12-13,15H2,1-3H3,(H,27,28)
• InChIKey: GWYKBZUMBXIKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.699597
• LogD (pH = 7.4): 4.7956753
• Log P: 4.7970486
• 摩尔折射率: 121.5434 cm^3
• 极化性: 47.62453 Å^3
• 极化表面积: 56.94 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: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -5.71
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3