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

• ChemBase编号: 599091
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C=C(C)C
• InChI: InChI=1S/C21H26N4O3/c1-15(2)14-20(26)24-12-9-16(10-13-24)25-19(8-11-22-25)23-21(27)17-6-4-5-7-18(17)28-3/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,23,27)
• InChIKey: VBZXIXTWVCKJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0645292
• LogD (pH = 7.4): 2.0645988
• Log P: 2.0646002
• 摩尔折射率: 120.5369 cm^3
• 极化性: 40.9274 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4