2-ethoxy-6-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol

• ChemBase编号: 399319
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(c(OCC)ccc1)O)C)CC1OCCC1
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)C
• InChI: InChI=1S/C26H34N4O3S/c1-4-32-23-13-7-11-20(25(23)31)15-29(3)17-24-27-28-26(30(24)16-22-12-8-14-33-22)34-18-21-10-6-5-9-19(21)2/h5-7,9-11,13,22,31H,4,8,12,14-18H2,1-3H3
• InChIKey: ADHZMNDTPLMWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-({methyl[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amino}methyl)phenol
• 别名: 2-ethoxy-6-[(methyl{[5-[(2-methylbenzyl)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: 9.180847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5527298
• LogD (pH = 7.4): 4.5549603
• Log P: 4.6177807
• 摩尔折射率: 139.9906 cm^3
• 极化性: 53.229603 Å^3
• 极化表面积: 72.64 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: 2.5
• LOG S: -5.55
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9