1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 543013
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-25-12-16-31(17-13-27-25)24-10-14-30(15-11-24)19-23-18-28-29-26(23)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-9,18,24H,10-17,19H2,(H,27,32)(H,28,29)
• InChIKey: OACPMZLDMOXHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.280467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8824825
• LogD (pH = 7.4): 0.6656074
• Log P: 2.8861382
• 摩尔折射率: 129.1735 cm^3
• 极化性: 52.190434 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 3.02
• LOG S: -2.32
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5