2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 416469
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(C(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C20H29N5O2/c1-13-17(14(2)23-22-13)18(21)19(26)24-10-11-25(20(3,4)12-24)15-8-6-7-9-16(15)27-5/h6-9,18H,10-12,21H2,1-5H3,(H,22,23)
• InChIKey: OKILOGBYFDWHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51221216
• LogD (pH = 7.4): 1.0527747
• Log P: 1.3421991
• 摩尔折射率: 107.4743 cm^3
• 极化性: 40.649433 Å^3
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.74
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 4