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

• ChemBase编号: 558356
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(n(nc1)CC)C)c1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN5/c1-3-25-13(2)15(10-21-25)11-24-8-7-18-17(12-24)19(23-22-18)14-5-4-6-16(20)9-14/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: BLTZNLMLXDOLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8448424
• LogD (pH = 7.4): 2.4816282
• Log P: 2.8344948
• 摩尔折射率: 109.9805 cm^3
• 极化性: 37.577934 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.62
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3