3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 645691
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-14-11-19-21-16(14)15-5-3-9-22(12-15)17(24)18(6-7-18)13-23-10-4-8-20-23/h4,8,10-11,15H,2-3,5-7,9,12-13H2,1H3,(H,19,21)
• InChIKey: LYOPCJJFFVKAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.256261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8084834
• LogD (pH = 7.4): 1.80875
• Log P: 1.8087535
• 摩尔折射率: 104.6052 cm^3
• 极化性: 35.31527 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: 1.64
• LOG S: -2.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5