N-(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide

• ChemBase编号: 595103
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C29H28FN5O2/c30-26-14-8-7-13-25(26)29(37)32-24-19-31-35(20-24)21-27(36)33-15-17-34(18-16-33)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,19-20,28H,15-18,21H2,(H,32,37)
• InChIKey: FDBSUPQNDGBPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide
• IUPAC传统名: N-(1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-fluorobenzamide
• 别名: N-(1-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.051791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5024498
• LogD (pH = 7.4): 3.9328244
• Log P: 4.109918
• 摩尔折射率: 153.357 cm^3
• 极化性: 53.47679 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.27
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7