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

• ChemBase编号: 408022
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H20N6OS/c1-11-8-12(2)23(21-11)10-13-9-14(20-19-13)17(24)22-6-3-4-15(22)16-18-5-7-25-16/h5,7-9,15H,3-4,6,10H2,1-2H3,(H,19,20)
• InChIKey: ZBIHUOYOMYTXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4357545
• LogD (pH = 7.4): 1.4298161
• Log P: 1.4387244
• 摩尔折射率: 107.8142 cm^3
• 极化性: 35.73329 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: 1.38
• LOG S: -5.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4