4-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]morpholine

• ChemBase编号: 506591
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-3-4-14-13-15(19(2)18-14)16(23)20-5-7-21(8-6-20)17(24)22-9-11-25-12-10-22/h13H,3-12H2,1-2H3
• InChIKey: BXRCSLZBVQRVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine-1-carbonyl]morpholine
• IUPAC传统名: 4-[4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine-1-carbonyl]morpholine
• 别名: 4-({4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13519497
• LogD (pH = 7.4): -0.13510695
• Log P: -0.13510583
• 摩尔折射率: 105.396 cm^3
• 极化性: 35.413334 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.08
• LOG S: -2.14
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3