N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-phenylbenzamide

• ChemBase编号: 478957
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1ccc(cc1)c1ccccc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4OS/c1-4-26-20-23-22-18(24(20)3)14(2)21-19(25)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)
• InChIKey: BJKLSKPCPXJQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-phenylbenzamide
• IUPAC传统名: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-4-phenylbenzamide
• 别名: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.831901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.771416
• LogD (pH = 7.4): 3.7714424
• Log P: 3.771443
• 摩尔折射率: 108.7005 cm^3
• 极化性: 41.845264 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5