[(4-fluorophenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 762334
• 分子式: C22H26FN5OS
• 平均质量: 427.5381432
• 单一同位素质量: 427.1842097
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccc(F)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN5OS/c1-27(13-17-7-9-18(23)10-8-17)15-21-25-26-22(28(21)14-20-6-4-12-29-20)30-16-19-5-2-3-11-24-19/h2-3,5,7-11,20H,4,6,12-16H2,1H3
• InChIKey: HATLAKJMLVYRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (4-fluorobenzyl)methyl{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2912357
• LogD (pH = 7.4): 2.9864297
• Log P: 3.0077333
• 摩尔折射率: 119.3924 cm^3
• 极化性: 45.2626 Å^3
• 极化表面积: 56.07 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: 0.99
• LOG S: -4.5
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9