5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 788341
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C)C
• InChI: InChI=1S/C21H24FN5O/c1-13(2)10-14-11-19(26(3)25-14)21(28)27-9-8-18-16(12-27)20(24-23-18)15-6-4-5-7-17(15)22/h4-7,11,13H,8-10,12H2,1-3H3,(H,23,24)
• InChIKey: UGIMRSOIHCWQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 3-(2-fluorophenyl)-5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1180987
• LogD (pH = 7.4): 3.1182141
• Log P: 3.118216
• 摩尔折射率: 118.6568 cm^3
• 极化性: 40.823647 Å^3
• 极化表面积: 66.81 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: 2.45
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4