N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 726378
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-14-5-7-15(8-6-14)9-10-17(24)19-13-16-20-21-18(23(16)4)25-12-11-22(2)3/h5-8H,9-13H2,1-4H3,(H,19,24)
• InChIKey: DWNDVGWORHJYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)propanamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.619528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8183344
• LogD (pH = 7.4): 0.9431334
• Log P: 1.9995378
• 摩尔折射率: 106.1885 cm^3
• 极化性: 39.919025 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8