N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 331833
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cc(n(n1)C)C)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C26H34N6O2/c1-19-8-5-6-9-22(19)17-24(29(3)25(33)18-32-13-7-12-27-32)21-10-14-31(15-11-21)26(34)23-16-20(2)30(4)28-23/h5-9,12-13,16,21,24H,10-11,14-15,17-18H2,1-4H3
• InChIKey: SHOOBRHHGBNDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 摩尔折射率: 155.6325 cm^3
• 极化性: 50.163906 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6874526
• LogD (pH = 7.4): 2.6875675
• Log P: 2.687569

Provided by Chembridge

• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.04