3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 457323
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc(C(F)(F)F)ccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)C(F)(F)F)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H21F3N4O/c1-16(2,3)14-9-13(22-23-14)10-24(4)15(25)21-12-7-5-6-11(8-12)17(18,19)20/h5-9H,10H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: BVUVPTATGKNTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.132169
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.081614
• LogD (pH = 7.4): 4.082168
• Log P: 4.082176
• 摩尔折射率: 91.8362 cm^3
• 极化性: 32.96011 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5