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

• ChemBase编号: 679981
• 分子式: C17H16F3N5O2
• 平均质量: 379.3364496
• 单一同位素质量: 379.12560944
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C17H16F3N5O2/c1-24(2)16(26)22-15-14-12(25(23-15)10-17(18,19)20)6-3-7-13(14)27-11-5-4-8-21-9-11/h3-9H,10H2,1-2H3,(H,22,23,26)
• InChIKey: CSQIIDLEZPBOKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.068527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5568557
• LogD (pH = 7.4): 2.6029508
• Log P: 2.6036692
• 摩尔折射率: 104.4697 cm^3
• 极化性: 34.806736 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5