1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase编号: 477714
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(N1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1)N1CCCC1
• Canonical SMILES: Cc1cc(ccc1CN1CCN(CC1)S(=O)(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C19H27N5O2S/c1-17-15-19(24-10-4-7-20-24)6-5-18(17)16-21-11-13-23(14-12-21)27(25,26)22-8-2-3-9-22/h4-7,10,15H,2-3,8-9,11-14,16H2,1H3
• InChIKey: WRRQTBJYRPOMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC传统名: 1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(pyrrolidine-1-sulfonyl)piperazine
• 别名: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4082404
• LogD (pH = 7.4): 1.4245085
• Log P: 1.4800304
• 摩尔折射率: 108.035 cm^3
• 极化性: 42.643715 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.5
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3