4-(4-fluorophenyl)-1-{1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 435654
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1n[nH]c2c1COCC2
• InChI: InChI=1S/C18H18FN3O2/c19-14-3-1-12(2-4-14)13-5-8-22(9-6-13)18(23)17-15-11-24-10-7-16(15)20-21-17/h1-5H,6-11H2,(H,20,21)
• InChIKey: ZMKCTFRORHBQGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.533179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8711487
• LogD (pH = 7.4): 1.8680837
• Log P: 1.87119
• 摩尔折射率: 90.8078 cm^3
• 极化性: 32.981228 Å^3
• 极化表面积: 58.22 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: 0.6
• LOG S: -2.1
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2