1-(3-methoxyphenyl)-3-methyl-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 667347
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C(C(=O)N(c3cc(OC)ccc3)CC2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(C(=O)C1C)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-6-14-11-17(21-20-14)19(25)22-9-10-23(18(24)13(22)2)15-7-5-8-16(12-15)26-3/h5,7-8,11-13H,4,6,9-10H2,1-3H3,(H,20,21)
• InChIKey: PMGIGDNLTJIVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-methyl-4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-3-methyl-4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-3-methyl-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.755002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7876743
• LogD (pH = 7.4): 1.7859492
• Log P: 1.7878174
• 摩尔折射率: 98.78 cm^3
• 极化性: 37.23327 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5