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

• ChemBase编号: 757708
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CCSCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C1CCSCC1
• InChI: InChI=1S/C19H25N3OS/c1-14-12-15(2)22(20-14)13-16-4-6-17(7-5-16)19(23)21(3)18-8-10-24-11-9-18/h4-7,12,18H,8-11,13H2,1-3H3
• InChIKey: JUWVLPVKIMADRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(thian-4-yl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(thian-4-yl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-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): 2.604395
• LogD (pH = 7.4): 2.6071281
• Log P: 2.6071632
• 摩尔折射率: 112.6401 cm^3
• 极化性: 38.224895 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4