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

• ChemBase编号: 693052
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1cc(c(cc1)OC)OCC)C)CC1OCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C25H33N5O3S/c1-4-32-23-14-19(10-11-22(23)31-3)15-29(2)17-24-27-28-25(30(24)16-21-9-7-13-33-21)34-18-20-8-5-6-12-26-20/h5-6,8,10-12,14,21H,4,7,9,13,15-18H2,1-3H3
• InChIKey: CAKGPPCHDQIICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl){[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}amine
• 别名: (3-ethoxy-4-methoxybenzyl)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): 2.2316735
• LogD (pH = 7.4): 2.887555
• Log P: 2.9064968
• 摩尔折射率: 136.851 cm^3
• 极化性: 52.483223 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.03
• LOG S: -4.47
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 9