3-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase编号: 437633
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1n[nH]cc1
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H19FN4/c22-15-7-5-14(6-8-15)21-20-18(17-3-1-2-4-19(17)24-20)10-12-26(21)13-16-9-11-23-25-16/h1-9,11,21,24H,10,12-13H2,(H,23,25)
• InChIKey: HPXFEAOAYRVZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• 别名: 1-(4-fluorophenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.18701
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9380643
• LogD (pH = 7.4): 4.009376
• Log P: 4.0103655
• 摩尔折射率: 101.1513 cm^3
• 极化性: 39.266094 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: 3.82
• LOG S: -4.41
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3