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

• ChemBase编号: 425591
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N(C(=O)c1ccc(n2cnnc2)cc1)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1sccc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-14(2)10-22(11-18-15(3)8-9-25-18)19(24)16-4-6-17(7-5-16)23-12-20-21-13-23/h4-9,12-14H,10-11H2,1-3H3
• InChIKey: OSUGLWGUSJOTQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4688942
• LogD (pH = 7.4): 3.4690285
• Log P: 3.4690301
• 摩尔折射率: 113.3823 cm^3
• 极化性: 38.572113 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6