2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 762815
• 分子式: C15H21ClN6OS
• 平均质量: 368.88484
• 单一同位素质量: 368.118608
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nc(cs2)C(=O)N)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1scc(n1)C(=O)N)Cl)C
• InChI: InChI=1S/C15H21ClN6OS/c1-3-11-10(13(16)20(2)19-11)8-21-4-6-22(7-5-21)15-18-12(9-24-15)14(17)23/h9H,3-8H2,1-2H3,(H2,17,23)
• InChIKey: MEXOCXORHYQRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1153677
• LogD (pH = 7.4): 1.790062
• Log P: 1.8112372
• 摩尔折射率: 107.4651 cm^3
• 极化性: 35.867954 Å^3
• 极化表面积: 80.28 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: 1.75
• LOG S: -3.38
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5