3-(4-fluorophenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 709430
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19FN4/c22-16-7-5-14(6-8-16)21-15(11-23-25-21)12-26-10-9-20-18(13-26)17-3-1-2-4-19(17)24-20/h1-8,11,24H,9-10,12-13H2,(H,23,25)
• InChIKey: JHDMXZQXZUMTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484874
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.143916
• LogD (pH = 7.4): 3.6921031
• Log P: 3.9490275
• 摩尔折射率: 102.2653 cm^3
• 极化性: 40.660397 Å^3
• 极化表面积: 47.71 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: 2
• Log P: 3.36
• LOG S: -3.59
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3