1-(3-fluorophenyl)-3-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 677995
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1nocc1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H21FN6O2/c20-14-2-1-3-15(12-14)22-19(27)23-18-4-8-21-26(18)17-5-9-25(10-6-17)13-16-7-11-28-24-16/h1-4,7-8,11-12,17H,5-6,9-10,13H2,(H2,22,23,27)
• InChIKey: YEMXJWXSSJMUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 11.341018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5382744
• LogD (pH = 7.4): 1.8503067
• Log P: 1.9758047
• 摩尔折射率: 115.4094 cm^3
• 极化性: 37.97231 Å^3
• 极化表面积: 88.22 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: 1.61
• LOG S: -4.81
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 5