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

• ChemBase编号: 368657
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)OC)C)C(=O)CCc1cn(nc1)C
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-17-14-19(9-10-23(17)32-3)26-25-21(20-6-4-5-7-22(20)28-25)12-13-30(26)24(31)11-8-18-15-27-29(2)16-18/h4-7,9-10,14-16,26,28H,8,11-13H2,1-3H3
• InChIKey: IMSYATGOFPBGAE-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-(1-methyl-1H-pyrazol-4-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-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(4-methoxy-3-methylphenyl)-2-[3-(1-methyl-1H-pyrazol-4-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): 4.046844
• LogD (pH = 7.4): 4.046946
• Log P: 4.0469475
• 摩尔折射率: 137.159 cm^3
• 极化性: 49.105927 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: 2.59
• LOG S: -6.69
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4