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

• ChemBase编号: 594685
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1ccc(cc1)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O2S/c1-3-30-21-11-9-19(10-12-21)15-28(2)17-23-26-27-24(29(23)16-22-8-6-14-31-22)32-18-20-7-4-5-13-25-20/h4-5,7,9-13,22H,3,6,8,14-18H2,1-2H3
• InChIKey: RUGIWSAJGIRKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethoxyphenyl)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-ethoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (4-ethoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2273932
• LogD (pH = 7.4): 3.034722
• Log P: 3.064168
• 摩尔折射率: 130.3878 cm^3
• 极化性: 49.960873 Å^3
• 极化表面积: 65.3 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: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.58
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 9