4-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine-2-carbonyl]morpholine

• ChemBase编号: 427015
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCNCC1C(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H27N5O3/c1-3-5-21-12-14(13(2)19-21)16(23)22-6-4-18-11-15(22)17(24)20-7-9-25-10-8-20/h12,15,18H,3-11H2,1-2H3
• InChIKey: FQIDFCBQJYAQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.796085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2859313
• LogD (pH = 7.4): -0.8805226
• Log P: -0.7142809
• 摩尔折射率: 104.9727 cm^3
• 极化性: 35.78631 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4