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

• ChemBase编号: 639650
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(onc3C)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)C(=O)c1c(C)noc1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-17-15-23(30(5)27-17)25(32)29(4)22(16-20-9-7-6-8-10-20)21-11-13-31(14-12-21)26(33)24-18(2)28-34-19(24)3/h6-10,15,21-22H,11-14,16H2,1-5H3
• InChIKey: FTIXCTVMSLNBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0871937
• LogD (pH = 7.4): 2.087322
• Log P: 2.0873234
• 摩尔折射率: 143.734 cm^3
• 极化性: 49.061226 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -5.79
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6