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

• ChemBase编号: 314173
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(c(OCC)ccc1)O)C)C
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1nnc(n1C)SCc1ccncc1)C
• InChI: InChI=1S/C20H25N5O2S/c1-4-27-17-7-5-6-16(19(17)26)12-24(2)13-18-22-23-20(25(18)3)28-14-15-8-10-21-11-9-15/h5-11,26H,4,12-14H2,1-3H3
• InChIKey: KVIVNEALOMIIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• 别名: 2-ethoxy-6-{[methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.180918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2843553
• LogD (pH = 7.4): 2.402712
• Log P: 2.4680977
• 摩尔折射率: 114.5378 cm^3
• 极化性: 43.236988 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: 0.31
• LOG S: -3.99
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7