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

• ChemBase编号: 651466
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)n1cnnc1)CC(C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-16(10-14(20-23)9-13(2)3)17(24)21-7-5-15(6-8-21)22-11-18-19-12-22/h10-13,15H,4-9H2,1-3H3
• InChIKey: RZFWAXNSLJVSHX-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-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49369705
• LogD (pH = 7.4): 0.49403372
• Log P: 0.49403802
• 摩尔折射率: 106.416 cm^3
• 极化性: 34.895718 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.92
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5