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

• ChemBase编号: 563947
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1[nH]ncc1CC)N
• InChI: InChI=1S/C16H23N5OS/c1-3-10-8-18-20-13(10)11-6-5-7-21(9-11)15(22)14-12(4-2)19-16(17)23-14/h8,11H,3-7,9H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: GAORYAQKBRHAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.164519
• LogD (pH = 7.4): 2.1666408
• Log P: 2.166668
• 摩尔折射率: 93.2853 cm^3
• 极化性: 34.213688 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4