N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 563670
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: n1n(c2c(c1NC(=O)CCn1cnnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)CCn1cnnc1
• InChI: InChI=1S/C21H21FN6O2/c1-14(2)30-18-5-3-4-17-20(18)21(25-19(29)10-11-27-12-23-24-13-27)26-28(17)16-8-6-15(22)7-9-16/h3-9,12-14H,10-11H2,1-2H3,(H,25,26,29)
• InChIKey: YIKMFJRTIXBHFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.265214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7245884
• LogD (pH = 7.4): 2.7248058
• Log P: 2.7248657
• 摩尔折射率: 114.0369 cm^3
• 极化性: 43.0213 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.69
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7