N-[1-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 823763
• 分子式: C22H24FN5OS
• 平均质量: 425.5222632
• 单一同位素质量: 425.16855963
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(cs2)c2ccc(cc2)F)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5OS/c23-17-5-3-15(4-6-17)19-14-30-21(25-19)13-27-11-8-18(9-12-27)28-20(7-10-24-28)26-22(29)16-1-2-16/h3-7,10,14,16,18H,1-2,8-9,11-13H2,(H,26,29)
• InChIKey: JVJXMQJDJASCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1763825
• LogD (pH = 7.4): 2.8133912
• Log P: 3.1669195
• 摩尔折射率: 126.0566 cm^3
• 极化性: 44.715126 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -6.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6