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

• ChemBase编号: 483721
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(C(C(=O)N2CCN(Cc3c(ccc(c3)OC)OC)CC2)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N)OC
• InChI: InChI=1S/C20H29N5O3/c1-13-18(14(2)23-22-13)19(21)20(26)25-9-7-24(8-10-25)12-15-11-16(27-3)5-6-17(15)28-4/h5-6,11,19H,7-10,12,21H2,1-4H3,(H,22,23)
• InChIKey: ZRVTXCQCHSLFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 2-amino-1-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: 2-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0096564
• LogD (pH = 7.4): 0.016199842
• Log P: 0.32072902
• 摩尔折射率: 108.9946 cm^3
• 极化性: 41.713802 Å^3
• 极化表面积: 96.71 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.05
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 6