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

• ChemBase编号: 438576
• 分子式: C22H26FN7O2
• 平均质量: 439.4859432
• 单一同位素质量: 439.21320133
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN7O2/c1-3-16-14-19(28(2)27-16)21(31)29-11-8-18(9-12-29)30-20(7-10-24-30)26-22(32)25-17-6-4-5-15(23)13-17/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3,(H2,25,26,32)
• InChIKey: RBCRCAKJTJNDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-(1-{1-[(3-ethyl-1-methyl-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): 2.0659952
• LogD (pH = 7.4): 2.066101
• Log P: 2.0661502
• 摩尔折射率: 142.818 cm^3
• 极化性: 43.724987 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: 1.69
• LOG S: -7.61
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4