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

• ChemBase编号: 670783
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1C)SCc1ccncc1)C
• InChI: InChI=1S/C20H23N5O2S/c1-24(12-15-4-6-17(7-5-15)19(26)27-3)13-18-22-23-20(25(18)2)28-14-16-8-10-21-11-9-16/h4-11H,12-14H2,1-3H3
• InChIKey: UURPOJAIKTVYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8580079
• LogD (pH = 7.4): 2.5580313
• Log P: 2.5760033
• 摩尔折射率: 113.3704 cm^3
• 极化性: 42.69171 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.56
• LOG S: -3.65
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8