2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 848582
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(=O)N1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O2/c1-16-20(17(2)23-22-16)10-13-24(3)14-18-6-8-19(9-7-18)27-15-21(26)25-11-4-5-12-25/h6-9H,4-5,10-15H2,1-3H3,(H,22,23)
• InChIKey: INPBXNMLSLCUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.104836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3257879
• LogD (pH = 7.4): 0.2117486
• Log P: 1.9294114
• 摩尔折射率: 109.1013 cm^3
• 极化性: 41.269466 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.95
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8