4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 349335
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)N)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C19H25N5O3/c1-12-17(13(2)22-21-12)18(20)19(26)24-8-7-23(16(25)11-24)10-14-5-4-6-15(9-14)27-3/h4-6,9,18H,7-8,10-11,20H2,1-3H3,(H,21,22)
• InChIKey: BYUJUNPPNORBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[amino(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-(3-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.9278755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9956664
• LogD (pH = 7.4): -0.5905104
• Log P: -0.42185143
• 摩尔折射率: 102.2125 cm^3
• 极化性: 38.895008 Å^3
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 104.55 Å^2
• 可自由旋转的化学键: 5