N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 451352
• 分子式: C18H13F3N6O2
• 平均质量: 402.3300296
• 单一同位素质量: 402.10520835
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C18H13F3N6O2/c19-18(20,21)10-27-13-4-1-5-14(29-11-3-2-7-22-9-11)15(13)16(26-27)24-17(28)12-6-8-23-25-12/h1-9H,10H2,(H,23,25)(H,24,26,28)
• InChIKey: SXZFOCGSGOZWHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.55001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.987254
• LogD (pH = 7.4): 3.0331392
• Log P: 3.0340714
• 摩尔折射率: 109.9855 cm^3
• 极化性: 36.404938 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.16
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6