4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 783999
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)16-9-17(21(4)20-16)18(24)22-7-5-15(6-8-22)12-23-11-14(3)10-19-23/h9-11,13,15H,5-8,12H2,1-4H3
• InChIKey: CWNYJDXJCQCGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2055588
• LogD (pH = 7.4): 2.2057538
• Log P: 2.2057564
• 摩尔折射率: 117.7872 cm^3
• 极化性: 35.59634 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 0.7
• LOG S: -2.2
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4