3-{2-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine

• ChemBase编号: 713779
• 分子式: C17H20N8S
• 平均质量: 368.4593
• 单一同位素质量: 368.15316368
• SMILES: n1n(c(nc1C(C)C)CCc1nc([nH]n1)N)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1nc(nc1CCc1n[nH]c(n1)N)C(C)C
• InChI: InChI=1S/C17H20N8S/c1-9(2)16-21-15(7-6-14-20-17(18)23-22-14)25(24-16)11-4-5-12-13(8-11)26-10(3)19-12/h4-5,8-9H,6-7H2,1-3H3,(H3,18,20,22,23)
• InChIKey: VXAFFKHCUJGMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-{2-[5-isopropyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]ethyl}-2H-1,2,4-triazol-3-amine
• 别名: 3-{2-[3-isopropyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.570373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5184627
• LogD (pH = 7.4): 3.574119
• Log P: 3.5751603
• 摩尔折射率: 103.3389 cm^3
• 极化性: 39.196392 Å^3
• 极化表面积: 111.19 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 5