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

• ChemBase编号: 624614
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: n1(ncc(c1)C(=O)NCCN(S(=O)(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O4S/c1-18(24(3,21)22)9-8-16-15(20)12-10-17-19(11-12)13-6-4-5-7-14(13)23-2/h4-7,10-11H,8-9H2,1-3H3,(H,16,20)
• InChIKey: VYSWBKQKRDZOJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.293334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28371808
• LogD (pH = 7.4): -0.28371346
• Log P: -0.28371292
• 摩尔折射率: 90.7493 cm^3
• 极化性: 35.496597 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6