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

• ChemBase编号: 520640
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(C(=O)N)OCC2)cccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)Nc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O3/c1-11-9-12(2)22(20-11)14-6-4-3-5-13(14)19-17(24)21-7-8-25-15(10-21)16(18)23/h3-6,9,15H,7-8,10H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: BYTOECARTLZHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.460138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40474007
• LogD (pH = 7.4): 0.40598974
• Log P: 0.40600932
• 摩尔折射率: 94.2206 cm^3
• 极化性: 35.514446 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: 0.38
• LOG S: -2.03
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 3