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

• ChemBase编号: 337004
• 分子式: C20H24FN7O
• 平均质量: 397.4492632
• 单一同位素质量: 397.20263664
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C20H24FN7O/c1-26-13-15(12-23-26)14-27-9-6-18(7-10-27)28-19(5-8-22-28)25-20(29)24-17-4-2-3-16(21)11-17/h2-5,8,11-13,18H,6-7,9-10,14H2,1H3,(H2,24,25,29)
• InChIKey: MNTFMPAAHDAZAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45992053
• LogD (pH = 7.4): 1.2977415
• Log P: 1.9576474
• 摩尔折射率: 133.393 cm^3
• 极化性: 40.518936 Å^3
• 极化表面积: 80.01 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: 1.74
• LOG S: -5.55
• 极化表面积: 80.01 Å^2
• 可自由旋转的化学键: 5