N-cyclopropyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine-2-carboxamide

• ChemBase编号: 675752
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: n1(ncc(c1)CN1CC(C(=O)NC2CC2)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cnn(c1)c1cccc(c1)F)NC1CC1
• InChI: InChI=1S/C18H22FN5O/c19-14-2-1-3-16(8-14)24-11-13(9-21-24)10-23-7-6-20-17(12-23)18(25)22-15-4-5-15/h1-3,8-9,11,15,17,20H,4-7,10,12H2,(H,22,25)
• InChIKey: IDOSXLJZOHDDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.040609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2468275
• LogD (pH = 7.4): 0.49748188
• Log P: 1.1794722
• 摩尔折射率: 93.6942 cm^3
• 极化性: 36.439274 Å^3
• 极化表面积: 62.19 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: 0.67
• LOG S: -2.28
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5