3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 557993
• 分子式: C24H26N6O2S
• 平均质量: 462.56724
• 单一同位素质量: 462.1837951
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H26N6O2S/c1-16-12-17(2)29(28-16)15-18-6-5-7-19(13-18)23(31)25-14-22-26-27-24(33-4)30(22)20-8-10-21(32-3)11-9-20/h5-13H,14-15H2,1-4H3,(H,25,31)
• InChIKey: QMRZMOYHQXVEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.719897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2831917
• LogD (pH = 7.4): 3.28594
• Log P: 3.2859752
• 摩尔折射率: 154.0899 cm^3
• 极化性: 49.911743 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -7.46
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6