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

• ChemBase编号: 676763
• 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(Cc1ccc(F)cc1)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4OS/c1-18-6-3-4-7-20(18)17-31-24-27-26-23(29(24)15-22-8-5-13-30-22)16-28(2)14-19-9-11-21(25)12-10-19/h3-4,6-7,9-12,22H,5,8,13-17H2,1-2H3
• InChIKey: RLDYWRLICHMDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-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: [(4-fluorophenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (4-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): 4.1714044
• LogD (pH = 7.4): 4.8438745
• Log P: 4.864911
• 摩尔折射率: 127.0143 cm^3
• 极化性: 47.91528 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: -5.24
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9