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

• ChemBase编号: 847119
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H29N5O/c27-21(25-9-3-4-10-25)18-24-14-12-23(13-15-24)16-19-6-1-2-7-20(19)17-26-11-5-8-22-26/h1-2,5-8,11H,3-4,9-10,12-18H2
• InChIKey: OUONSYOBRDIOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[2-(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): -0.6835703
• LogD (pH = 7.4): 1.0031146
• Log P: 1.4382856
• 摩尔折射率: 119.408 cm^3
• 极化性: 41.549442 Å^3
• 极化表面积: 44.61 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: 1.08
• LOG S: -2.8
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6