1-[1-(4-methoxy-3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 369769
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)CCn1nccc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cccn1
• InChI: InChI=1S/C25H26N4O2/c1-17-16-18(8-9-22(17)31-2)25-24-20(19-6-3-4-7-21(19)27-24)10-15-29(25)23(30)11-14-28-13-5-12-26-28/h3-9,12-13,16,25,27H,10-11,14-15H2,1-2H3
• InChIKey: UKVUOAAMRUHAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6794915
• LogD (pH = 7.4): 3.6796248
• Log P: 3.6796265
• 摩尔折射率: 132.0344 cm^3
• 极化性: 47.34493 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 3.39
• LOG S: -6.08
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4