2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 732813
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(CC(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N5O/c1-14-18(15(2)24-23-14)12-20(27)26-10-8-17(9-11-26)21-19(13-22-25-21)16-6-4-3-5-7-16/h3-7,13,17H,8-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BPQLGZFPYQJDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.228533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9480201
• LogD (pH = 7.4): 1.9511253
• Log P: 1.9511651
• 摩尔折射率: 107.9735 cm^3
• 极化性: 41.385433 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4