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

• ChemBase编号: 353313
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(ccc1)C)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: Cc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C27H30N4O/c1-17-8-7-9-20(16-17)27-26-23(22-10-5-6-11-24(22)28-26)14-15-31(27)25(32)13-12-21-18(2)29-30(4)19(21)3/h5-11,16,27-28H,12-15H2,1-4H3
• InChIKey: NCTBQFLCJDOHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(3-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(3-methylphenyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.53303
• LogD (pH = 7.4): 4.535518
• Log P: 4.53555
• 摩尔折射率: 140.437 cm^3
• 极化性: 50.138206 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -7.62
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4