1-(3-fluorophenyl)-3-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 469096
• 分子式: C22H23FN6O3
• 平均质量: 438.4548232
• 单一同位素质量: 438.18156685
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(nccc2)OC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H23FN6O3/c1-32-20-18(6-3-10-24-20)21(30)28-12-8-17(9-13-28)29-19(7-11-25-29)27-22(31)26-16-5-2-4-15(23)14-16/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H2,26,27,31)
• InChIKey: KAWGIXXZKMJPSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1053724
• LogD (pH = 7.4): 2.105448
• Log P: 2.105497
• 摩尔折射率: 129.4385 cm^3
• 极化性: 43.179447 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -7.03
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4