5-(2-methoxyphenoxymethyl)-N-methyl-N-(thian-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 621974
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N(C2CCSCC2)C)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C18H23N3O3S/c1-21(14-7-9-25-10-8-14)18(22)15-11-13(19-20-15)12-24-17-6-4-3-5-16(17)23-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: UIFUEOSGOBQTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1430523
• LogD (pH = 7.4): 2.1421883
• Log P: 2.1430645
• 摩尔折射率: 100.1148 cm^3
• 极化性: 38.004997 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6