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

• ChemBase编号: 710437
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCCn1nnnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCCn1cnnn1
• InChI: InChI=1S/C17H22N8O2/c1-23-13-4-2-5-14(24-8-10-27-11-9-24)16(13)17(20-23)19-15(26)6-3-7-25-12-18-21-22-25/h2,4-5,12H,3,6-11H2,1H3,(H,19,20,26)
• InChIKey: BALKAGRFSFIWKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.49

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.369247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.72139627
• LogD (pH = 7.4): 0.7213653
• Log P: 0.72140974
• 摩尔折射率: 126.3986 cm^3
• 极化性: 38.123848 Å^3
• 极化表面积: 102.99 Å^2