1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase编号: 850536
• 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(nn(c2)C)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O2S/c1-21-15-18(19(20-21)17-7-3-2-4-8-17)16-22-11-13-24(14-12-22)27(25,26)23-9-5-6-10-23/h2-4,7-8,15H,5-6,9-14,16H2,1H3
• InChIKey: YITWQLNNYLKYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC传统名: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-sulfonyl)piperazine
• 别名: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.44848296
• LogD (pH = 7.4): 1.3058789
• Log P: 1.3417263
• 摩尔折射率: 118.2997 cm^3
• 极化性: 43.318542 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: 0.05
• LOG S: -2.38
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3