4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide

• ChemBase编号: 607851
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C1CCSCC1
• InChI: InChI=1S/C18H23N3OS/c1-13-12-14(2)21(19-13)17-6-4-15(5-7-17)18(22)20(3)16-8-10-23-11-9-16/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: LHSXNJKXIGTSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(thian-4-yl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5393338
• LogD (pH = 7.4): 2.540632
• Log P: 2.5406485
• 摩尔折射率: 97.4858 cm^3
• 极化性: 37.1453 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3