3,3-dimethyl-1-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]urea

• ChemBase编号: 829440
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)CC(F)(F)F)NC(=O)N(C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)N(C)C)nn2CC(F)(F)F)C
• InChI: InChI=1S/C15H19F3N4O2/c1-9(2)24-11-7-5-6-10-12(11)13(19-14(23)21(3)4)20-22(10)8-15(16,17)18/h5-7,9H,8H2,1-4H3,(H,19,20,23)
• InChIKey: SHNMCXNTHNUVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[4-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]urea
• IUPAC传统名: 1-[4-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3,3-dimethylurea
• 别名: N'-[4-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 11.072808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9367633
• LogD (pH = 7.4): 2.9366786
• Log P: 2.9367661
• 摩尔折射率: 96.0164 cm^3
• 极化性: 31.589453 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5