N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 434505
• 分子式: C27H32F2N4O
• 平均质量: 466.5659864
• 单一同位素质量: 466.2544181
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(c(F)ccc3)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)Cc1cccc(c1F)F)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H32F2N4O/c1-19-16-25(32(3)30-19)27(34)31(2)24(17-20-8-5-4-6-9-20)21-12-14-33(15-13-21)18-22-10-7-11-23(28)26(22)29/h4-11,16,21,24H,12-15,17-18H2,1-3H3
• InChIKey: OUIYWHCOEQDXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,3-difluorobenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4112217
• LogD (pH = 7.4): 4.012108
• Log P: 4.320655
• 摩尔折射率: 142.6545 cm^3
• 极化性: 49.368942 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7