N-methyl-N-{2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 408338
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)Cn3nccc3)C)Cc3ccccc3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C29H32N6O2/c1-32(28(36)22-34-16-8-15-30-34)27(19-23-9-4-2-5-10-23)24-13-17-33(18-14-24)29(37)25-20-31-35(21-25)26-11-6-3-7-12-26/h2-12,15-16,20-21,24,27H,13-14,17-19,22H2,1H3
• InChIKey: GGRVSZRFXMMHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2465765
• LogD (pH = 7.4): 3.2466927
• Log P: 3.2466943
• 摩尔折射率: 155.2719 cm^3
• 极化性: 55.135246 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.94
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 8