3-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase编号: 770450
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(F)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O3/c1-32-20-9-5-4-8-19(20)26-23(31)27-21-10-13-25-29(21)16-11-14-28(15-12-16)22(30)17-6-2-3-7-18(17)24/h2-10,13,16H,11-12,14-15H2,1H3,(H2,26,27,31)
• InChIKey: JTNHCBUWKAHKKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.721219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7286491
• LogD (pH = 7.4): 2.7285142
• Log P: 2.7287118
• 摩尔折射率: 131.2819 cm^3
• 极化性: 44.03452 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.24
• LOG S: -6.82
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4