5-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-methyl-1H-pyrazole

• ChemBase编号: 745340
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: N1(C(=O)c2n(ncc2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccnn1C
• InChI: InChI=1S/C22H19FN4O/c1-26-19(10-12-24-26)22(28)27-13-11-17-16-4-2-3-5-18(16)25-20(17)21(27)14-6-8-15(23)9-7-14/h2-10,12,21,25H,11,13H2,1H3
• InChIKey: REFQCPXPEWFTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-methyl-1H-pyrazole
• IUPAC传统名: 5-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1-methylpyrazole
• 别名: 1-(4-fluorophenyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3291516
• LogD (pH = 7.4): 3.3291662
• Log P: 3.3291662
• 摩尔折射率: 117.0961 cm^3
• 极化性: 40.560352 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.02
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2