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

• ChemBase编号: 460320
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C21H28FN5O/c1-25-14-16(21(24-25)18-4-2-3-5-19(18)22)15-26-10-6-17(7-11-26)27-12-8-20(28)23-9-13-27/h2-5,14,17H,6-13,15H2,1H3,(H,23,28)
• InChIKey: RLVTXNDFAOHTRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.715213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9732366
• LogD (pH = 7.4): -0.59448063
• Log P: 1.505291
• 摩尔折射率: 119.4697 cm^3
• 极化性: 42.55812 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.5
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4