[(3-fluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 433425
• 分子式: C17H22FN5OS
• 平均质量: 363.4528832
• 单一同位素质量: 363.15290957
• SMILES: c1(nnn(c1)CCN(Cc1cc(F)ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1cccc(c1)F)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H22FN5OS/c1-21(12-14-3-2-4-15(18)11-14)5-6-23-13-16(19-20-23)17(24)22-7-9-25-10-8-22/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: DIDQPFDTZLFZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(3-fluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (3-fluorobenzyl)methyl{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46894124
• LogD (pH = 7.4): 1.2890806
• Log P: 1.9510511
• 摩尔折射率: 110.0264 cm^3
• 极化性: 36.9047 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6