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

• ChemBase编号: 837750
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(CC(=O)N2CC(c3[nH]ncc3)CCC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O/c1-10-13(11(2)18-17-10)8-15(21)20-7-3-4-12(9-20)14-5-6-16-19-14/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: ZJSYNMOONRYMCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.34225845
• LogD (pH = 7.4): 0.3454552
• Log P: 0.34549642
• 摩尔折射率: 82.7385 cm^3
• 极化性: 30.44301 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.25
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3