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

• ChemBase编号: 443011
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: n1n(c2c(c1NC(=O)Cn1ncnc1)c(OC(C)C)ccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)Cn1cncn1
• InChI: InChI=1S/C21H22N6O3/c1-14(2)30-18-6-4-5-17-20(18)21(24-19(28)11-26-13-22-12-23-26)25-27(17)15-7-9-16(29-3)10-8-15/h4-10,12-14H,11H2,1-3H3,(H,24,25,28)
• InChIKey: YWFWMIOFWIIKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.012572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7838588
• LogD (pH = 7.4): 2.7839625
• Log P: 2.7840657
• 摩尔折射率: 125.5941 cm^3
• 极化性: 44.028324 Å^3
• 极化表面积: 96.09 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: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.42
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 7