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

• ChemBase编号: 515127
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(c(cc1)O)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1cc(ccc1O)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O3S/c1-3-31-22-13-18(9-10-21(22)30)14-28(2)16-23-26-27-24(29(23)15-20-8-6-12-32-20)33-17-19-7-4-5-11-25-19/h4-5,7,9-11,13,20,30H,3,6,8,12,14-17H2,1-2H3
• InChIKey: UBYDILLAHRRMHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9158945
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0770996
• LogD (pH = 7.4): 2.7398686
• Log P: 2.7606027
• 摩尔折射率: 132.3687 cm^3
• 极化性: 50.572197 Å^3
• 极化表面积: 85.53 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: 1
• Log P: 0.55
• LOG S: -5.03
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9