4-ethyl-5-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 468037
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(C(=O)N2CC(c3nc(n[nH]3)C)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1[nH]nc(n1)C)N
• InChI: InChI=1S/C14H20N6OS/c1-3-10-11(22-14(15)17-10)13(21)20-6-4-5-9(7-20)12-16-8(2)18-19-12/h9H,3-7H2,1-2H3,(H2,15,17)(H,16,18,19)
• InChIKey: DXPOUTAOZYHQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.075896
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4827336
• LogD (pH = 7.4): 1.4761451
• Log P: 1.4849792
• 摩尔折射率: 86.8832 cm^3
• 极化性: 31.53935 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.36
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3