N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 531542
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCN(CC1)Cc1ncccc1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-20-6-5-11-27-23(20)18-30-12-14-31(15-13-30)26(35)19-32-17-22(16-28-32)29-25(34)10-9-24(33)21-7-3-2-4-8-21/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3,(H,29,34)
• InChIKey: OOMVWWDWWBXMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-[1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76470333
• LogD (pH = 7.4): 1.2725728
• Log P: 1.2851244
• 摩尔折射率: 145.2598 cm^3
• 极化性: 50.711426 Å^3
• 极化表面积: 100.43 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.87
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 9