N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 859258
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1cc(nn1C)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-20-16(10-15(19-20)13-6-4-3-5-7-13)17(22)18-11-14-12-21(8-9-25-14)26(2,23)24/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,18,22)
• InChIKey: YMPIQXMKLVSMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methyl-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.010328906
• LogD (pH = 7.4): 0.010343132
• Log P: 0.010343336
• 摩尔折射率: 108.2142 cm^3
• 极化性: 39.03781 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.08
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4