4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 486148
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N6O2/c1-14-10-15(2)26(23-14)12-16-11-18(22-21-16)20(28)24-8-9-25(19(27)13-24)17-6-4-3-5-7-17/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: GOZUFKCWIKISFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-phenylpiperazin-2-one
• 别名: 4-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.077692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9665606
• LogD (pH = 7.4): 0.96052605
• Log P: 0.9693647
• 摩尔折射率: 116.8887 cm^3
• 极化性: 39.12158 Å^3
• 极化表面积: 87.12 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: -0.46
• LOG S: -2.88
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4