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

• ChemBase编号: 708364
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)C(Cn2nccc2)C)CC1
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)16-11-17(21-20-16)15-5-9-22(10-6-15)18(24)14(3)12-23-8-4-7-19-23/h4,7-8,11,13-15H,5-6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: MKDKHVWSASULPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0908828
• LogD (pH = 7.4): 2.0917988
• Log P: 2.0918107
• 摩尔折射率: 106.1559 cm^3
• 极化性: 36.037216 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5