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

• ChemBase编号: 584111
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1c(C)cccc1)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)c1nc(nn1Cc1ccccc1C)Cn1cncn1
• InChI: InChI=1S/C17H18N8S/c1-12-5-3-4-6-13(12)7-25-16(14-9-26-17(18-2)21-14)22-15(23-25)8-24-11-19-10-20-24/h3-6,9-11H,7-8H2,1-2H3,(H,18,21)
• InChIKey: RQLQWHUTFUWQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.375399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9485717
• LogD (pH = 7.4): 2.9489284
• Log P: 2.948933
• 摩尔折射率: 135.5952 cm^3
• 极化性: 37.709793 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6