1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 690685
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cn2nccc2C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cn1nccc1C
• InChI: InChI=1S/C21H25N5O2/c1-15-6-9-23-26(15)14-20(27)25-10-7-16(8-11-25)21-19(13-22-24-21)17-4-3-5-18(12-17)28-2/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,22,24)
• InChIKey: IGKPRSOMNAWMFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6256461
• LogD (pH = 7.4): 1.6260297
• Log P: 1.6260347
• 摩尔折射率: 119.8382 cm^3
• 极化性: 42.135155 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5