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

• ChemBase编号: 367915
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1O)Cc1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C18H21N5OS/c1-22(11-15-5-3-4-6-16(15)24)12-17-20-21-18(23(17)2)25-13-14-7-9-19-10-8-14/h3-10,24H,11-13H2,1-2H3
• InChIKey: QPWPATHFOSLUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2-{[methyl({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• 别名: 2-{[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: 8.742394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9163429
• LogD (pH = 7.4): 2.1611753
• Log P: 2.2689612
• 摩尔折射率: 103.326 cm^3
• 极化性: 38.874554 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.32
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7