3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 576029
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1c(ccs1)C)C)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N(Cc1sccc1C)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10-6-7-21-14(10)9-18(5)15(20)11(2)8-19-13(4)16-12(3)17-19/h6-7,11H,8-9H2,1-5H3
• InChIKey: RUKZUNGTSFFSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25

JChem

• 摩尔折射率: 96.7184 cm^3
• 极化性: 32.06002 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.459847
• LogD (pH = 7.4): 2.4607751
• Log P: 2.4607868