1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine

• ChemBase编号: 552339
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2CCN(CC2)C2CCOCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-3-6-21-13-16(14(2)18-21)17(22)20-9-7-19(8-10-20)15-4-11-23-12-5-15/h13,15H,3-12H2,1-2H3
• InChIKey: SODFLGKZBUSETQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5292009
• LogD (pH = 7.4): 0.13061821
• Log P: 0.5181045
• 摩尔折射率: 102.2229 cm^3
• 极化性: 34.528828 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.32
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4