methyl 4-[({[4-(3-methoxyphenyl)-5-[(pyridin-3-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzoate

• ChemBase编号: 615020
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: n1(c(nnc1SCc1cnccc1)CN(Cc1ccc(C(=O)OC)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccnc1)CN(Cc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C26H27N5O3S/c1-30(16-19-9-11-21(12-10-19)25(32)34-3)17-24-28-29-26(35-18-20-6-5-13-27-15-20)31(24)22-7-4-8-23(14-22)33-2/h4-15H,16-18H2,1-3H3
• InChIKey: SVRYJOGJHLZRKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[4-(3-methoxyphenyl)-5-[(pyridin-3-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({[4-(3-methoxyphenyl)-5-[(pyridin-3-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzoate
• 别名: methyl 4-{[({4-(3-methoxyphenyl)-5-[(3-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2706556
• LogD (pH = 7.4): 4.0520473
• Log P: 4.0762906
• 摩尔折射率: 149.9305 cm^3
• 极化性: 53.718052 Å^3
• 极化表面积: 82.37 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: 8
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.16
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 9