N-(1-ethyl-1H-pyrazol-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 750467
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C15H22N6OS/c1-3-21-10-13(8-16-21)18-15(22)20-6-4-19(5-7-20)9-14-11-23-12(2)17-14/h8,10-11H,3-7,9H2,1-2H3,(H,18,22)
• InChIKey: TWLKUTWPOIBBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1-ethylpyrazol-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.33484614
• LogD (pH = 7.4): 0.5409243
• Log P: 0.5443529
• 摩尔折射率: 102.8327 cm^3
• 极化性: 34.09447 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.304654
• 质子受体: 4