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

• ChemBase编号: 836731
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CC(C(=O)N)OCC1
• Canonical SMILES: Cc1cc(CN2CCOC(C2)C(=O)N)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-12-8-13(2)16(21-5-3-4-19-21)14(9-12)10-20-6-7-23-15(11-20)17(18)22/h3-5,8-9,15H,6-7,10-11H2,1-2H3,(H2,18,22)
• InChIKey: QXHMWWJWFIIMEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.667948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010379775
• LogD (pH = 7.4): 1.4874897
• Log P: 1.6918004
• 摩尔折射率: 89.7714 cm^3
• 极化性: 34.674736 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