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

• ChemBase编号: 688113
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(F)ccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O/c1-3-15-11(2)17(23-21-15)19(26)25-8-7-16-14(10-25)18(24-22-16)12-5-4-6-13(20)9-12/h4-6,9H,3,7-8,10H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: QLCXPMWZBKGLMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.687238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.776182
• LogD (pH = 7.4): 2.7763493
• Log P: 2.7763736
• 摩尔折射率: 99.3324 cm^3
• 极化性: 37.14415 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.57
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2