4-ethyl-5-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 523842
• 分子式: C13H19N7OS
• 平均质量: 321.40126
• 单一同位素质量: 321.13717926
• SMILES: c1(C(=O)N2CCN(Cc3nnc[nH]3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)Cc1nnc[nH]1)N
• InChI: InChI=1S/C13H19N7OS/c1-2-9-11(22-13(14)17-9)12(21)20-5-3-19(4-6-20)7-10-15-8-16-18-10/h8H,2-7H2,1H3,(H2,14,17)(H,15,16,18)
• InChIKey: MAFWMHVXNLTGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.612578
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7067703
• LogD (pH = 7.4): -0.68730307
• Log P: -0.684462
• 摩尔折射率: 86.4751 cm^3
• 极化性: 31.325113 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.02
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4