N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 710401
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-15-18(14-23-25)16-26-11-8-19(9-12-26)27-20(7-10-22-27)24-21(28)13-17-5-3-2-4-6-17/h2-7,10,14-15,19H,8-9,11-13,16H2,1H3,(H,24,28)
• InChIKey: ABZMJTMYRYFSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67952615
• LogD (pH = 7.4): 1.0787038
• Log P: 1.7415863
• 摩尔折射率: 132.7667 cm^3
• 极化性: 41.53723 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.18
• LOG S: -5.13
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6