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

• ChemBase编号: 453371
• 分子式: C24H33N7O2S
• 平均质量: 483.62952
• 单一同位素质量: 483.24164433
• SMILES: n1(c(nnc1CCNC(=O)c1cc(Cn2nc(cc2C)C)ccc1)SCCN1CCOCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H33N7O2S/c1-18-15-19(2)31(28-18)17-20-5-4-6-21(16-20)23(32)25-8-7-22-26-27-24(29(22)3)34-14-11-30-9-12-33-13-10-30/h4-6,15-16H,7-14,17H2,1-3H3,(H,25,32)
• InChIKey: PCZJRSDOWBORGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.919807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81149036
• LogD (pH = 7.4): 1.5385952
• Log P: 1.5631593
• 摩尔折射率: 149.526 cm^3
• 极化性: 51.445366 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.05
• LOG S: -5.94
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 10