3-(3-methoxyphenyl)-N-methyl-N-(thian-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 577699
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N(C2CCSCC2)C)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C17H21N3O2S/c1-20(13-6-8-23-9-7-13)17(21)16-11-15(18-19-16)12-4-3-5-14(10-12)22-2/h3-5,10-11,13H,6-9H2,1-2H3,(H,18,19)
• InChIKey: AUGBKLBYUOEMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-(thian-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-methyl-N-(thian-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3319235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.223409
• LogD (pH = 7.4): 2.2185614
• Log P: 2.223488
• 摩尔折射率: 94.1752 cm^3
• 极化性: 36.823666 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4