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

• ChemBase编号: 514632
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5OS/c1-14-21-17(13-26-14)12-23-8-10-24(11-9-23)19(25)16-4-2-15(3-5-16)18-6-7-20-22-18/h2-7,13H,8-12H2,1H3,(H,20,22)
• InChIKey: PPXZYIWNYYILNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8539684
• LogD (pH = 7.4): 2.0404406
• Log P: 2.04342
• 摩尔折射率: 103.171 cm^3
• 极化性: 40.044052 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4