1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 352290
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C18H22N6OS/c1-12-9-13(2)24(22-12)11-14-10-15(21-20-14)18(25)23-7-4-3-5-16(23)17-19-6-8-26-17/h6,8-10,16H,3-5,7,11H2,1-2H3,(H,20,21)
• InChIKey: YCDRTEQLYFYWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.074343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8803232
• LogD (pH = 7.4): 1.874385
• Log P: 1.8832932
• 摩尔折射率: 112.4152 cm^3
• 极化性: 37.565117 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.94
• LOG S: -5.72
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4