4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}morpholine-2-carboxamide

• ChemBase编号: 589063
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(C(=O)N)OCC2)ccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H22N4O2/c1-12-8-13(2)21(19-12)15-5-3-4-14(9-15)10-20-6-7-23-16(11-20)17(18)22/h3-5,8-9,16H,6-7,10-11H2,1-2H3,(H2,18,22)
• InChIKey: ZXRTXJFPAVEBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}morpholine-2-carboxamide
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47408256
• LogD (pH = 7.4): 0.86192405
• Log P: 0.9958891
• 摩尔折射率: 89.4302 cm^3
• 极化性: 34.671715 Å^3
• 极化表面积: 73.38 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: 1
• Log P: 0.81
• LOG S: -2.19
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4