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

• ChemBase编号: 516302
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-5-17-16(12-20-21-17)19(25)22-10-11-23(18(24)13(22)2)14-6-8-15(26-3)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,20,21)
• InChIKey: NOPSXVTVFUDENL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.395115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8676668
• LogD (pH = 7.4): 1.8677708
• Log P: 1.8678162
• 摩尔折射率: 98.9025 cm^3
• 极化性: 37.231052 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: 1.51
• LOG S: -3.09
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5