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

• ChemBase编号: 723836
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)CCc1ccc(cc1)C)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H28N4OS/c1-16-9-11-19(12-10-16)13-14-21(28)24-18(3)22-25-26-23(27(22)4)29-15-20-8-6-5-7-17(20)2/h5-12,18H,13-15H2,1-4H3,(H,24,28)
• InChIKey: GFJMHDRHZWRURK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9434342
• LogD (pH = 7.4): 4.9434586
• Log P: 4.9434595
• 摩尔折射率: 122.1631 cm^3
• 极化性: 46.072132 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -7.36
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8