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

• ChemBase编号: 322846
• 分子式: C26H30N6O2S
• 平均质量: 490.6204
• 单一同位素质量: 490.21509523
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CCn2nc(cc2C)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C26H30N6O2S/c1-19-16-20(2)31(30-19)14-12-25(33)27-18-24-28-29-26(35-15-13-21-8-5-4-6-9-21)32(24)22-10-7-11-23(17-22)34-3/h4-11,16-17H,12-15,18H2,1-3H3,(H,27,33)
• InChIKey: VHBLUYARXFNWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.525226
• LogD (pH = 7.4): 3.5282323
• Log P: 3.5282714
• 摩尔折射率: 162.4219 cm^3
• 极化性: 53.82326 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -7.8
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 10