3-{1-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea

• ChemBase编号: 843197
• 分子式: C21H24FN7O2
• 平均质量: 425.4593632
• 单一同位素质量: 425.19755126
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cc(nn1C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c1-14-12-18(27(2)26-14)20(30)28-10-7-17(8-11-28)29-19(6-9-23-29)25-21(31)24-16-5-3-4-15(22)13-16/h3-6,9,12-13,17H,7-8,10-11H2,1-2H3,(H2,24,25,31)
• InChIKey: XJHVUARTAKIKFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3654333
• LogD (pH = 7.4): 1.3655648
• Log P: 1.3656144
• 摩尔折射率: 138.1911 cm^3
• 极化性: 41.89609 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -7.26
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4