3-(3-methoxyphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 835863
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-19(24(3,21)22)8-7-16-15(20)13-10-17-18-14(13)11-5-4-6-12(9-11)23-2/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: ABFHOUNMQJBZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[2-(N-methylmethanesulfonamido)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.755081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.032319617
• LogD (pH = 7.4): -0.03417093
• Log P: -0.03227174
• 摩尔折射率: 90.8392 cm^3
• 极化性: 36.150574 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.34
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6