2-methoxy-N-{1-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 491730
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)COC)cc2)CC(N(CC1)C)c1ccccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C24H27N5O3/c1-27-12-13-28(16-22(27)18-6-4-3-5-7-18)24(31)19-8-10-21(11-9-19)29-15-20(14-25-29)26-23(30)17-32-2/h3-11,14-15,22H,12-13,16-17H2,1-2H3,(H,26,30)
• InChIKey: PWFKBCKIHLCBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[4-(4-methyl-3-phenylpiperazine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: 2-methoxy-N-(1-{4-[(4-methyl-3-phenyl-1-piperazinyl)carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.090985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5632448
• LogD (pH = 7.4): 1.912403
• Log P: 2.0520053
• 摩尔折射率: 124.9408 cm^3
• 极化性: 47.24841 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5