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

• ChemBase编号: 504380
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C15H21N5OS/c1-3-10-7-17-19-13(10)11-5-4-6-20(8-11)14(21)12-9-22-15(16-2)18-12/h7,9,11H,3-6,8H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: ROAMGXIGBRMLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.210267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8897325
• LogD (pH = 7.4): 1.889875
• Log P: 1.8898768
• 摩尔折射率: 89.4042 cm^3
• 极化性: 32.45794 Å^3
• 极化表面积: 73.91 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: 0.44
• LOG S: -1.9
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4