methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 452922
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: n1c(csc1C)CN(Cc1cc(c2ncn[nH]2)ccc1)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C15H17N5S/c1-11-18-14(9-21-11)8-20(2)7-12-4-3-5-13(6-12)15-16-10-17-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17,19)
• InChIKey: UAIBCXKMHPFREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[3-(2H-1,2,4-triazol-3-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-methyl-1,3-thiazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 8.304125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7511356
• LogD (pH = 7.4): 1.9792573
• Log P: 1.9381915
• 摩尔折射率: 96.3033 cm^3
• 极化性: 32.690598 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5