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

• ChemBase编号: 597023
• 分子式: C14H20ClN5S
• 平均质量: 325.8601
• 单一同位素质量: 325.11279435
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H20ClN5S/c1-10-14(15)13(18-17-10)8-20-5-3-19(4-6-20)7-12-9-21-11(2)16-12/h9H,3-8H2,1-2H3,(H,17,18)
• InChIKey: RZBCHPWRBAEWGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40466365
• LogD (pH = 7.4): 1.2722989
• Log P: 1.3091646
• 摩尔折射率: 87.3515 cm^3
• 极化性: 33.328762 Å^3
• 极化表面积: 48.05 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: 0.84
• LOG S: -1.28
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4