4-[2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine

• ChemBase编号: 453660
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C16H21N5O2S/c22-16(20-3-1-15-13(11-20)2-10-24-15)14-12-21(18-17-14)5-4-19-6-8-23-9-7-19/h2,10,12H,1,3-9,11H2
• InChIKey: AXAHNMNUTFFGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazol-1-yl)ethyl]morpholine
• 别名: 5-({1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23898727
• LogD (pH = 7.4): 1.1408887
• Log P: 1.1814599
• 摩尔折射率: 103.8343 cm^3
• 极化性: 34.67359 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.63
• LOG S: -1.26
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4