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

• ChemBase编号: 362906
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n1(c(nnc1SC)CN(Cc1ccc(C(=O)OC)cc1)C)CC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SC)C
• InChI: InChI=1S/C19H26N4O3S/c1-22(11-14-6-8-15(9-7-14)18(24)25-2)13-17-20-21-19(27-3)23(17)12-16-5-4-10-26-16/h6-9,16H,4-5,10-13H2,1-3H3
• InChIKey: AIGNRDUZYYGIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[methyl({[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]methyl}benzoate
• 别名: methyl 4-[(methyl{[5-(methylthio)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]benzoate

理论计算性质

JChem

• LogD (pH = 7.4): 2.5753765
• Log P: 2.5915697
• 摩尔折射率: 109.1202 cm^3
• 极化性: 41.340313 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9879026

Provided by Chembridge

• Log P: 0.74
• LOG S: -3.23
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0