3-(3-fluorophenyl)-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 591091
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C22H19FN4O/c1-13-4-2-7-16-18-12-27(9-8-19(18)25-20(13)16)22(28)17-11-24-26-21(17)14-5-3-6-15(23)10-14/h2-7,10-11,25H,8-9,12H2,1H3,(H,24,26)
• InChIKey: YYZPZUDMJNZSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-4-{6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• 别名: 2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-6-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 10.526286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.819018
• LogD (pH = 7.4): 3.818722
• Log P: 3.8190446
• 摩尔折射率: 107.6356 cm^3
• 极化性: 41.93555 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2