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

• ChemBase编号: 742012
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(n[nH]c1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-12-4-3-5-13(8-12)16-15(10-19-20-16)17(22)18-9-14-11-21(6-7-25-14)26(2,23)24/h3-5,8,10,14H,6-7,9,11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: RIDSDSUSABHGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.938746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4800448
• LogD (pH = 7.4): 0.4788422
• Log P: 0.48008755
• 摩尔折射率: 98.1619 cm^3
• 极化性: 39.040623 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4