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

• ChemBase编号: 485102
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H23N5O3/c1-12-10-16(19)23(20-12)11-17(24)21-8-9-22(18(25)13(21)2)14-4-6-15(26-3)7-5-14/h4-7,10,13H,8-9,11,19H2,1-3H3
• InChIKey: KLYUVEBWUFLMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.323788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09569335
• LogD (pH = 7.4): -0.07314199
• Log P: -0.07284677
• 摩尔折射率: 107.6727 cm^3
• 极化性: 36.749916 Å^3
• 极化表面积: 93.69 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: 1
• Log P: 0.87
• LOG S: -2.55
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4