3-tert-butyl-1-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase编号: 425758
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC(C)(C)C)NC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N4O/c1-18(2,3)23-17(25)22-15-5-4-6-16-14(15)10-21-24(16)13-8-11(19)7-12(20)9-13/h7-10,15H,4-6H2,1-3H3,(H2,22,23,25)
• InChIKey: VLQQZDPPGNCJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC传统名: 3-tert-butyl-1-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
• 别名: N-(tert-butyl)-N'-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.433927
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9859796
• LogD (pH = 7.4): 2.9860587
• Log P: 2.98606
• 摩尔折射率: 92.362 cm^3
• 极化性: 34.879753 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3