4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2-(4-methylpentyl)morpholine

• ChemBase编号: 314867
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(OCC1)CCCC(C)C)c2
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc2c(c1)nnn2C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)5-4-6-14-11-22(7-8-24-14)17(23)13-9-15-16(18-10-13)21(3)20-19-15/h9-10,12,14H,4-8,11H2,1-3H3
• InChIKey: DXQIDBWHVNPEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2-(4-methylpentyl)morpholine
• 别名: 3-methyl-6-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2140617
• LogD (pH = 7.4): 2.2140625
• Log P: 2.2140625
• 摩尔折射率: 102.3105 cm^3
• 极化性: 35.20789 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5