1-ethyl-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 454823
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)c1nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O2/c1-4-27-13-12-17(25-27)22(29)24-21-20-18(6-5-7-19(20)30-14(2)3)28(26-21)16-10-8-15(23)9-11-16/h5-14H,4H2,1-3H3,(H,24,26,29)
• InChIKey: VKVRZOKELCFXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.1570215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.693214
• LogD (pH = 7.4): 4.6931443
• Log P: 4.6932163
• 摩尔折射率: 125.7214 cm^3
• 极化性: 43.79547 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.18
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6