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

• ChemBase编号: 497872
• 分子式: C17H21F2N5OS
• 平均质量: 381.4433464
• 单一同位素质量: 381.14348776
• SMILES: c1(nnn(c1)CCN(Cc1c(cc(cc1)F)F)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1ccc(cc1F)F)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21F2N5OS/c1-22(11-13-2-3-14(18)10-15(13)19)4-5-24-12-16(20-21-24)17(25)23-6-8-26-9-7-23/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: GYVKNVLKFWMKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(2,4-difluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (2,4-difluorobenzyl)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): 0.5441591
• LogD (pH = 7.4): 1.9358798
• Log P: 2.093753
• 摩尔折射率: 110.2428 cm^3
• 极化性: 36.64409 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: 1.79
• LOG S: -2.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6