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

• ChemBase编号: 639692
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(c(cc1)OC)OCC)C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(Cc1nnc(n1C)SCc1ccncc1)C
• InChI: InChI=1S/C21H27N5O2S/c1-5-28-19-12-17(6-7-18(19)27-4)13-25(2)14-20-23-24-21(26(20)3)29-15-16-8-10-22-11-9-16/h6-12H,5,13-15H2,1-4H3
• InChIKey: LVYMBMSSTKYPTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl](methyl)({4-methyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3-ethoxy-4-methoxybenzyl)methyl({4-methyl-5-[(4-pyridinylmethyl)thio]-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): 1.8442055
• LogD (pH = 7.4): 2.59333
• Log P: 2.6139917
• 摩尔折射率: 119.0201 cm^3
• 极化性: 45.148975 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -3.54
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7