4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-methylmorpholine-2-carboxamide

• ChemBase编号: 841815
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(C(=O)NC)OCC2)ccc1
• Canonical SMILES: CNC(=O)C1OCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-13-9-14(2)23(21-13)11-15-5-4-6-16(10-15)19(25)22-7-8-26-17(12-22)18(24)20-3/h4-6,9-10,17H,7-8,11-12H2,1-3H3,(H,20,24)
• InChIKey: QQDFJCKMVWAPIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6399074
• LogD (pH = 7.4): 0.64264053
• Log P: 0.6426755
• 摩尔折射率: 109.8103 cm^3
• 极化性: 37.09519 Å^3
• 极化表面积: 76.46 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: -0.68
• LOG S: -2.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4