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

• ChemBase编号: 627545
• 分子式: C19H18FN7O2
• 平均质量: 395.3903232
• 单一同位素质量: 395.15060107
• SMILES: n1n(c2c(c1NC(=O)Cn1nnnc1)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)Cn1cnnn1
• InChI: InChI=1S/C19H18FN7O2/c1-12(2)29-16-5-3-4-15-18(16)19(22-17(28)10-26-11-21-24-25-26)23-27(15)14-8-6-13(20)7-9-14/h3-9,11-12H,10H2,1-2H3,(H,22,23,28)
• InChIKey: YBLORXAGTIFHDR-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]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.011822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.722562
• LogD (pH = 7.4): 2.7224636
• Log P: 2.7225645
• 摩尔折射率: 118.7464 cm^3
• 极化性: 40.330795 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.68
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6