1-(3-methoxybenzoyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 783458
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)C(=O)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N4O3/c1-4-6-16-14-18(22(2)21-16)20(26)24-11-9-23(10-12-24)19(25)15-7-5-8-17(13-15)27-3/h5,7-8,13-14H,4,6,9-12H2,1-3H3
• InChIKey: RNNRCBVOQVQGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.666002
• LogD (pH = 7.4): 1.66609
• Log P: 1.6660912
• 摩尔折射率: 114.9851 cm^3
• 极化性: 38.78975 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.28
• LOG S: -3.45
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5