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

• ChemBase编号: 834504
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(ccc(c1)OC)OC)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C)OC
• InChI: InChI=1S/C24H31N5O3S/c1-28(14-18-13-20(30-2)9-10-22(18)31-3)16-23-26-27-24(29(23)15-21-8-6-12-32-21)33-17-19-7-4-5-11-25-19/h4-5,7,9-11,13,21H,6,8,12,14-17H2,1-3H3
• InChIKey: JKSWHHAFHDUCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (2,5-dimethoxybenzyl)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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.236254
• LogD (pH = 7.4): 2.5442238
• Log P: 2.5496888
• 摩尔折射率: 132.1024 cm^3
• 极化性: 50.64131 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.86
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9