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

• ChemBase编号: 556343
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(N(CC1)C(C)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(C1)C)C(C)C)C(C)C
• InChI: InChI=1S/C17H30N4O/c1-7-21-16(10-15(18-21)12(2)3)17(22)19-8-9-20(13(4)5)14(6)11-19/h10,12-14H,7-9,11H2,1-6H3
• InChIKey: OSDIIQXZUBDHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-methyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1-isopropyl-2-methylpiperazine
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-isopropyl-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33560422
• LogD (pH = 7.4): 1.9973067
• Log P: 2.3878772
• 摩尔折射率: 101.8885 cm^3
• 极化性: 34.551495 Å^3
• 极化表面积: 41.37 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: 1.34
• LOG S: -2.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4