N-[1-(2-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 389446
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-20-6-5-7-21(14-20)16-29-11-12-30(18-25(29)33)26(34)19-31-17-22(15-27-31)28-24(32)10-13-35-23-8-3-2-4-9-23/h2-9,14-15,17H,10-13,16,18-19H2,1H3,(H,28,32)
• InChIKey: LJRXFEUPRWFYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-(2-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-(1-{2-[4-(3-methylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6958704
• LogD (pH = 7.4): 1.69587
• Log P: 1.6958878
• 摩尔折射率: 143.5711 cm^3
• 极化性: 50.084892 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.52
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9