N4-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)morpholine-2,4-dicarboxamide

• ChemBase编号: 316577
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N5O3/c1-11-14(12-6-4-3-5-7-12)20-21(2)16(11)19-17(24)22-8-9-25-13(10-22)15(18)23/h3-7,13H,8-10H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: GVNDMIFPHPQROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.737953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0528462
• LogD (pH = 7.4): 1.0529065
• Log P: 1.0529075
• 摩尔折射率: 104.0798 cm^3
• 极化性: 36.17696 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 0.11
• LOG S: -3.11
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3