ethyl 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 319192
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O3/c1-4-26-17(25)22-7-5-21(6-8-22)16(24)15-10-14(18-19-15)11-23-13(3)9-12(2)20-23/h9-10H,4-8,11H2,1-3H3,(H,18,19)
• InChIKey: XDGQWJIGDSSFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.1167555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41185686
• LogD (pH = 7.4): 0.4065628
• Log P: 0.41465136
• 摩尔折射率: 108.0734 cm^3
• 极化性: 35.824444 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.39
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3