1-(4-cyano-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 636078
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c(cc(C#N)cc1)F)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1F)C#N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22FN5O2/c1-12-15(13(2)23(3)22-12)11-24(7-8-26-4)18(25)21-17-6-5-14(10-20)9-16(17)19/h5-6,9H,7-8,11H2,1-4H3,(H,21,25)
• InChIKey: KLKAAIRRHPOUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(4-cyano-2-fluorophenyl)-3-(2-methoxyethyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N'-(4-cyano-2-fluorophenyl)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.300357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7577791
• LogD (pH = 7.4): 1.7597721
• Log P: 1.75985
• 摩尔折射率: 109.6298 cm^3
• 极化性: 35.80227 Å^3
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.18
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 6