1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 754113
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-14-7-8-19(28-14)20-16(12-25-9-3-4-15(11-25)21(23)27)13-26(24-20)18-6-2-5-17(22)10-18/h2,5-8,10,13,15H,3-4,9,11-12H2,1H3,(H2,23,27)
• InChIKey: BNCCUJBHNDMYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.761895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13128325
• LogD (pH = 7.4): 1.5880945
• Log P: 2.858122
• 摩尔折射率: 105.5337 cm^3
• 极化性: 41.53978 Å^3
• 极化表面积: 77.29 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.64
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5