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

• ChemBase编号: 694019
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C23H30N6O2/c1-3-28-17-18(15-25-28)16-27-13-10-20(11-14-27)29-21(9-12-24-29)26-23(30)22(31-2)19-7-5-4-6-8-19/h4-9,12,15,17,20,22H,3,10-11,13-14,16H2,1-2H3,(H,26,30)
• InChIKey: JPSMTLQDFHECRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3435797
• LogD (pH = 7.4): 1.4064271
• Log P: 2.0263624
• 摩尔折射率: 143.6047 cm^3
• 极化性: 45.911457 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.86
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6