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

• ChemBase编号: 576442
• 分子式: C22H26FN7O2
• 平均质量: 439.4859432
• 单一同位素质量: 439.21320133
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cn1nc(cc1C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN7O2/c1-15-12-16(2)29(27-15)14-21(31)28-10-7-19(8-11-28)30-20(6-9-24-30)26-22(32)25-18-5-3-4-17(23)13-18/h3-6,9,12-13,19H,7-8,10-11,14H2,1-2H3,(H2,25,26,32)
• InChIKey: PWBQANIMJZDYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.4629972
• LogD (pH = 7.4): 1.4654952
• Log P: 1.465575
• 摩尔折射率: 142.2917 cm^3
• 极化性: 43.926968 Å^3
• 极化表面积: 97.08 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: 1.71
• LOG S: -7.08
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 5