2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 650668
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)Cn1nnnc1C
• InChI: InChI=1S/C16H20N8O2/c1-11-18-20-21-24(11)10-14(25)17-16-15-12(22(2)19-16)4-3-5-13(15)23-6-8-26-9-7-23/h3-5H,6-10H2,1-2H3,(H,17,19,25)
• InChIKey: SFZHZILFGAELLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.087289
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3187867
• LogD (pH = 7.4): 0.31871557
• Log P: 0.3188005
• 摩尔折射率: 121.3849 cm^3
• 极化性: 36.212288 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 4