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

• ChemBase编号: 822211
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(C(=O)N2CCN(Cc3nc(sc3)C)CC2)c(n2nccc2)cccc1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H21N5OS/c1-15-21-16(14-26-15)13-22-9-11-23(12-10-22)19(25)17-5-2-3-6-18(17)24-8-4-7-20-24/h2-8,14H,9-13H2,1H3
• InChIKey: ZZZPNPPPAKFQKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5500246
• LogD (pH = 7.4): 1.7879205
• Log P: 1.7919788
• 摩尔折射率: 103.0811 cm^3
• 极化性: 39.37482 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.43
• LOG S: -2.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4