3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(4-cyano-2,5-difluorophenyl)-3-methylurea

• ChemBase编号: 425863
• 分子式: C17H19F2N5O
• 平均质量: 347.3624664
• 单一同位素质量: 347.15576669
• SMILES: C(=O)(Nc1cc(c(C#N)cc1F)F)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H19F2N5O/c1-17(2,3)15-6-11(22-23-15)9-24(4)16(25)21-14-7-12(18)10(8-20)5-13(14)19/h5-7H,9H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: DTFIJIDDRMSLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(4-cyano-2,5-difluorophenyl)-3-methylurea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(4-cyano-2,5-difluorophenyl)-3-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(4-cyano-2,5-difluorophenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.1338005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3452647
• LogD (pH = 7.4): 3.3457444
• Log P: 3.3458276
• 摩尔折射率: 92.0169 cm^3
• 极化性: 33.14009 Å^3
• 极化表面积: 84.81 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.07
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 4