2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 825981
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-21(13-17-11-20-22(2)14-17)12-16-5-7-18(8-6-16)25-15-19(24)23-9-3-4-10-23/h5-8,11,14H,3-4,9-10,12-13,15H2,1-2H3
• InChIKey: NWMROWWPJQIRGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8424774
• LogD (pH = 7.4): 0.8880834
• Log P: 1.4334948
• 摩尔折射率: 109.8211 cm^3
• 极化性: 37.740055 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7