3-(3-fluorophenyl)-1-(3-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 733760
• 分子式: C23H22FN5
• 平均质量: 387.4526832
• 单一同位素质量: 387.18592395
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCc2c(C1)c[nH]n2)c1cccc(c1)C
• InChI: InChI=1S/C23H22FN5/c1-16-4-2-7-21(10-16)29-15-19(23(27-29)17-5-3-6-20(24)11-17)14-28-9-8-22-18(13-28)12-25-26-22/h2-7,10-12,15H,8-9,13-14H2,1H3,(H,25,26)
• InChIKey: VMIQENYZLBLXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-(3-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-1-(3-methylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazole
• 别名: 5-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8174694
• LogD (pH = 7.4): 4.4461164
• Log P: 4.788029
• 摩尔折射率: 114.016 cm^3
• 极化性: 44.270462 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.33
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4