1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 773688
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)CCn1cncn1)CC(C)C
• InChI: InChI=1S/C18H29N7O/c1-4-25-17(12-16(21-25)11-15(2)3)18(26)23-8-5-22(6-9-23)7-10-24-14-19-13-20-24/h12-15H,4-11H2,1-3H3
• InChIKey: DYYCTUOUHAJAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05672547
• LogD (pH = 7.4): 0.8955593
• Log P: 0.929582
• 摩尔折射率: 125.0439 cm^3
• 极化性: 38.174366 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.9
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 7