1-[1-(4-fluorophenyl)-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-3,3-dimethylurea

• ChemBase编号: 513999
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)c1ccc(cc1)F)NC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1cccc2Oc1cccnc1)NC(=O)N(C)C
• InChI: InChI=1S/C21H18FN5O2/c1-26(2)21(28)24-20-19-17(27(25-20)15-10-8-14(22)9-11-15)6-3-7-18(19)29-16-5-4-12-23-13-16/h3-13H,1-2H3,(H,24,25,28)
• InChIKey: BHVTZNUJGNLCFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.051777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.402421
• LogD (pH = 7.4): 3.4485114
• Log P: 3.4492333
• 摩尔折射率: 108.6943 cm^3
• 极化性: 41.850113 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4