N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 857750
• 分子式: C29H33FN4O2
• 平均质量: 488.5963232
• 单一同位素质量: 488.25875454
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C(=C/c3ccccc3)/F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(C(C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F)Cc1ccccc1)C)C
• InChI: InChI=1S/C29H33FN4O2/c1-21-18-27(33(3)31-21)29(36)32(2)26(20-23-12-8-5-9-13-23)24-14-16-34(17-15-24)28(35)25(30)19-22-10-6-4-7-11-22/h4-13,18-19,24,26H,14-17,20H2,1-3H3/b25-19-
• InChIKey: RACCTOJWTURFDE-PLRJNAJWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -6.67

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8245933
• LogD (pH = 7.4): 3.8247123
• Log P: 3.8247137
• 摩尔折射率: 152.4994 cm^3
• 极化性: 52.942352 Å^3
• 极化表面积: 58.44 Å^2