3,5-dimethyl-1-[(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 792006
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H24N4O/c1-16-13-17(2)28(26-16)14-18-7-9-19(10-8-18)24(29)27-12-11-23-21(15-27)20-5-3-4-6-22(20)25-23/h3-10,13,25H,11-12,14-15H2,1-2H3
• InChIKey: IWCVCCODAMHZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[(4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[(4-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)methyl]pyrazole
• 别名: 2-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.514107
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.306158
• LogD (pH = 7.4): 3.3088913
• Log P: 3.308926
• 摩尔折射率: 127.1836 cm^3
• 极化性: 44.45908 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3