3-{[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 549763
• 分子式: C19H22F2N4O2
• 平均质量: 376.4003864
• 单一同位素质量: 376.1710824
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2C(C2)(F)F)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1CC1(F)F)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22F2N4O2/c1-23-18(27)25(14-5-3-2-4-6-14)16(22-23)11-13-7-9-24(10-8-13)17(26)15-12-19(15,20)21/h2-6,13,15H,7-12H2,1H3
• InChIKey: IGMQZWKLEYWPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-({1-[(2,2-difluorocyclopropyl)carbonyl]piperidin-4-yl}methyl)-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 13.420504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0988352
• LogD (pH = 7.4): 2.0988348
• Log P: 2.0988352
• 摩尔折射率: 95.0398 cm^3
• 极化性: 35.874935 Å^3
• 极化表面积: 56.22 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: 0
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4