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

• ChemBase编号: 430887
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(O)cccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccccc1O
• InChI: InChI=1S/C22H27N5O2S/c1-26(13-17-7-2-3-10-20(17)28)15-21-24-25-22(27(21)14-19-9-6-12-29-19)30-16-18-8-4-5-11-23-18/h2-5,7-8,10-11,19,28H,6,9,12-16H2,1H3
• InChIKey: RYYYAKFNVIBTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[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-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• 别名: 2-[(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: 8.742127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.304927
• LogD (pH = 7.4): 2.4565358
• Log P: 2.561466
• 摩尔折射率: 121.1569 cm^3
• 极化性: 46.207386 Å^3
• 极化表面积: 76.3 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: 1
• Log P: 0.18
• LOG S: -4.28
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 9