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

• ChemBase编号: 596472
• 分子式: C21H18F2N4
• 平均质量: 364.3912264
• 单一同位素质量: 364.14995304
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(c2c(cc(cc2)F)F)n[nH]c1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H18F2N4/c22-14-5-6-16(18(23)9-14)21-13(10-24-26-21)11-27-8-7-20-17(12-27)15-3-1-2-4-19(15)25-20/h1-6,9-10,25H,7-8,11-12H2,(H,24,26)
• InChIKey: SFFGCXTYPRUQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(2,4-difluorophenyl)-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}-1H-pyrazole
• 别名: 2-{[3-(2,4-difluorophenyl)-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: 14.172371
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7542696
• LogD (pH = 7.4): 3.9903545
• Log P: 4.0917296
• 摩尔折射率: 102.4817 cm^3
• 极化性: 40.26449 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: 3.91
• LOG S: -4.19
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3