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

• ChemBase编号: 429579
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1n(ncc1)Cc1cc(F)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1ccnn1Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H25FN6O/c1-4-26-15(3)18(14(2)25-26)8-10-22-20(28)24-19-9-11-23-27(19)13-16-6-5-7-17(21)12-16/h5-7,9,11-12H,4,8,10,13H2,1-3H3,(H2,22,24,28)
• InChIKey: YIDCPRYGYZMILD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.304799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6117504
• LogD (pH = 7.4): 2.614116
• Log P: 2.6141467
• 摩尔折射率: 130.2409 cm^3
• 极化性: 39.565517 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7