2-methoxy-N-{1-[1-(3-methylbut-2-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 509590
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC=C(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-17(2)10-14-25-15-11-19(12-16-25)26-20(9-13-23-26)24-22(27)21(28-3)18-7-5-4-6-8-18/h4-10,13,19,21H,11-12,14-16H2,1-3H3,(H,24,27)
• InChIKey: RXIAYXIGIOTSKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1627279
• LogD (pH = 7.4): 1.5357488
• Log P: 2.8784673
• 摩尔折射率: 124.4583 cm^3
• 极化性: 43.032253 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6