1-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 463976
• 分子式: C20H25F2N5O
• 平均质量: 389.4422064
• 单一同位素质量: 389.20271689
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2N5O/c21-15-1-2-17(18(22)11-15)20-14(12-24-25-20)13-26-7-3-16(4-8-26)27-9-5-19(28)23-6-10-27/h1-2,11-12,16H,3-10,13H2,(H,23,28)(H,24,25)
• InChIKey: SLFKHMUPVXRFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.070937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7914574
• LogD (pH = 7.4): -0.53641266
• Log P: 1.5243168
• 摩尔折射率: 104.4701 cm^3
• 极化性: 40.47178 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.28
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4