N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 472646
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(NC(=O)N2CCN(Cc3nc(sc3)C)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C18H28N6OS/c1-5-15-16(6-2)21-22(4)17(15)20-18(25)24-9-7-23(8-10-24)11-14-12-26-13(3)19-14/h12H,5-11H2,1-4H3,(H,20,25)
• InChIKey: SUCMZBVTWYJGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.74455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8252324
• LogD (pH = 7.4): 2.062686
• Log P: 2.066732
• 摩尔折射率: 116.198 cm^3
• 极化性: 39.443558 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5