2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 822290
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CC(N(Cc3nc(ccc3)C)CC2)CCO)cc(n[nH]1)C1CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H27N5O2/c1-14-3-2-4-16(21-14)12-24-8-9-25(13-17(24)7-10-26)20(27)19-11-18(22-23-19)15-5-6-15/h2-4,11,15,17,26H,5-10,12-13H2,1H3,(H,22,23)
• InChIKey: OLZZNHGXEXEIBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 9.68499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.056080714
• LogD (pH = 7.4): 0.39062077
• Log P: 0.40297687
• 摩尔折射率: 103.8884 cm^3
• 极化性: 39.47039 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6