4-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 438550
• 分子式: C18H19F2N5
• 平均质量: 343.3737664
• 单一同位素质量: 343.16085207
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)C)C)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H19F2N5/c1-11-13(8-21-24(11)2)9-25-6-5-17-14(10-25)18(23-22-17)12-3-4-15(19)16(20)7-12/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: RUHBMBIETDCGTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5977439
• LogD (pH = 7.4): 2.248066
• Log P: 2.6203887
• 摩尔折射率: 105.4483 cm^3
• 极化性: 35.403297 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3