4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 741456
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H30N4/c1-5-16-12-20(8-9-21(16)13(2)3)11-15-10-18-19(4)17(15)14-6-7-14/h10,13-14,16H,5-9,11-12H2,1-4H3
• InChIKey: MNCGUEXDKWRMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7546553
• LogD (pH = 7.4): 0.7521896
• Log P: 2.5254333
• 摩尔折射率: 100.0075 cm^3
• 极化性: 34.360607 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.82
• LOG S: -1.86
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5