1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase编号: 473565
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n1c(csc1C)CN1CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H25N5S/c1-17-22-20(16-26-17)15-24-11-9-23(10-12-24)13-18-3-5-19(6-4-18)14-25-8-2-7-21-25/h2-8,16H,9-15H2,1H3
• InChIKey: ZFQAJHIULFDSQR-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-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28209156
• LogD (pH = 7.4): 1.9988474
• Log P: 2.5018978
• 摩尔折射率: 117.9063 cm^3
• 极化性: 40.985123 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.64
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6