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

• ChemBase编号: 715900
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O/c1-23-9-8-17-16(12-23)18(22-21-17)19(25)24-10-6-14(7-11-24)13-2-4-15(20)5-3-13/h2-6H,7-12H2,1H3,(H,21,22)
• InChIKey: WEDUFAUPHPBGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.883644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36163563
• LogD (pH = 7.4): 1.7692767
• Log P: 1.9368099
• 摩尔折射率: 97.7834 cm^3
• 极化性: 35.62834 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2