1-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-3-[1-(2,5-difluorophenyl)cyclopropyl]urea

• ChemBase编号: 835186
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(n(nc(c1)C)C(CC)C)NC(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)NC1(CC1)c1cc(F)ccc1F)C)C
• InChI: InChI=1S/C18H22F2N4O/c1-4-12(3)24-16(9-11(2)23-24)21-17(25)22-18(7-8-18)14-10-13(19)5-6-15(14)20/h5-6,9-10,12H,4,7-8H2,1-3H3,(H2,21,22,25)
• InChIKey: NSTSDARSYCCJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(butan-2-yl)-3-methyl-1H-pyrazol-5-yl]-3-[1-(2,5-difluorophenyl)cyclopropyl]urea
• IUPAC传统名: 3-[1-(2,5-difluorophenyl)cyclopropyl]-1-[5-methyl-2-(sec-butyl)pyrazol-3-yl]urea
• 别名: N-(1-sec-butyl-3-methyl-1H-pyrazol-5-yl)-N'-[1-(2,5-difluorophenyl)cyclopropyl]urea

理论计算性质

JChem

• Acid pKa: 13.258759
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4442167
• LogD (pH = 7.4): 3.4447167
• Log P: 3.4447236
• 摩尔折射率: 103.0802 cm^3
• 极化性: 34.14644 Å^3
• 极化表面积: 58.95 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: 3.76
• LOG S: -4.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5