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

• ChemBase编号: 694162
• 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)CCn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCn1nnnc1C
• InChI: InChI=1S/C17H22N8O2/c1-12-19-21-22-25(12)7-6-15(26)18-17-16-13(23(2)20-17)4-3-5-14(16)24-8-10-27-11-9-24/h3-5H,6-11H2,1-2H3,(H,18,20,26)
• InChIKey: XNAOCFFUVHVGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.347639
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.55579937
• LogD (pH = 7.4): 0.5557665
• Log P: 0.55581325
• 摩尔折射率: 126.0843 cm^3
• 极化性: 38.04633 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 5