4-{[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-(4-fluorophenyl)-1H-pyrazole

• ChemBase编号: 527096
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c(n[nH]c1)c1ccc(cc1)F)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c[nH]nc1c1ccc(cc1)F)C(=O)N1CCCC1
• InChI: InChI=1S/C23H27FN6O/c1-2-30-20-9-12-28(15-19(20)22(27-30)23(31)29-10-3-4-11-29)14-17-13-25-26-21(17)16-5-7-18(24)8-6-16/h5-8,13H,2-4,9-12,14-15H2,1H3,(H,25,26)
• InChIKey: AWRKJRWKRKYEAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1870921
• LogD (pH = 7.4): 2.5705156
• Log P: 2.7245736
• 摩尔折射率: 130.8716 cm^3
• 极化性: 45.297565 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.92
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4