N4-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase编号: 431699
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-19(2,3)24-17(14(11-21-24)13-7-5-4-6-8-13)22-18(26)23-9-10-27-15(12-23)16(20)25/h4-8,11,15H,9-10,12H2,1-3H3,(H2,20,25)(H,22,26)
• InChIKey: CTVSOLYMJAMMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide
• IUPAC传统名: N4-(2-tert-butyl-4-phenylpyrazol-3-yl)morpholine-2,4-dicarboxamide
• 别名: N~4~-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.995921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2075698
• LogD (pH = 7.4): 1.207594
• Log P: 1.2075953
• 摩尔折射率: 113.2162 cm^3
• 极化性: 39.931877 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4