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

• ChemBase编号: 715506
• 分子式: C24H29FN4OS
• 平均质量: 440.5766632
• 单一同位素质量: 440.20461079
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(F)cccc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1ccccc1F)Cc1nnc(n1CC1CCCO1)SCc1ccccc1C
• InChI: InChI=1S/C24H29FN4OS/c1-18-8-3-4-10-20(18)17-31-24-27-26-23(29(24)15-21-11-7-13-30-21)16-28(2)14-19-9-5-6-12-22(19)25/h3-6,8-10,12,21H,7,11,13-17H2,1-2H3
• InChIKey: DPOHGSUZQXOPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: [(2-fluorophenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (2-fluorobenzyl)methyl{[5-[(2-methylbenzyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6095877
• LogD (pH = 7.4): 4.860557
• Log P: 4.864911
• 摩尔折射率: 127.0143 cm^3
• 极化性: 47.91513 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9