2-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 560816
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C21H29N5O/c1-17-4-6-18(7-5-17)21-19(14-22-23-21)15-24-10-12-25(13-11-24)16-20(27)26-8-2-3-9-26/h4-7,14H,2-3,8-13,15-16H2,1H3,(H,22,23)
• InChIKey: TXLLPOJLSVDACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.508289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.060216337
• LogD (pH = 7.4): 1.7309756
• Log P: 2.1366336
• 摩尔折射率: 109.3848 cm^3
• 极化性: 42.926655 Å^3
• 极化表面积: 55.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 55.47 Å^2