[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 648062
• 分子式: C24H25FN6S
• 平均质量: 448.5589032
• 单一同位素质量: 448.18454405
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1nc2c(nc1C)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C24H25FN6S/c1-4-12-31-23(28-29-24(31)32-16-18-8-7-9-19(25)13-18)15-30(3)14-22-17(2)26-20-10-5-6-11-21(20)27-22/h4-11,13H,1,12,14-16H2,2-3H3
• InChIKey: KJZSAFDITOXOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(3-methyl-2-quinoxalinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0880613
• LogD (pH = 7.4): 4.2011747
• Log P: 4.202825
• 摩尔折射率: 128.3428 cm^3
• 极化性: 49.83646 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -6.45
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 9