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

• ChemBase编号: 374656
• 分子式: C20H21N7O3
• 平均质量: 407.42584
• 单一同位素质量: 407.17058757
• SMILES: n1n(c2c(c1NC(=O)Cn1nnnc1)c(OC(C)C)ccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)Cn1cnnn1
• InChI: InChI=1S/C20H21N7O3/c1-13(2)30-17-6-4-5-16-19(17)20(22-18(28)11-26-12-21-24-25-26)23-27(16)14-7-9-15(29-3)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,22,23,28)
• InChIKey: RTQHISYPFIOXSI-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-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4221888
• LogD (pH = 7.4): 2.4220903
• Log P: 2.4221914
• 摩尔折射率: 124.9932 cm^3
• 极化性: 43.17283 Å^3
• 极化表面积: 108.98 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: 7
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.66
• 极化表面积: 108.98 Å^2
• 可自由旋转的化学键: 7