N-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

• ChemBase编号: 597030
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(c(nn1C)C)c1ccc(cc1)OC)NC(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)c1c(C)nn(c1NC(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-15(13-4-6-14(23-3)7-5-13)16(20(2)19-12)18-17(22)21-8-10-24-11-9-21/h4-7H,8-11H2,1-3H3,(H,18,22)
• InChIKey: GZNPPLKWPJNRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[4-(4-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]thiomorpholine-4-carboxamide
• 别名: N-[4-(4-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.102482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8237035
• LogD (pH = 7.4): 1.8239924
• Log P: 1.8239969
• 摩尔折射率: 109.0988 cm^3
• 极化性: 37.99782 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3