4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 340389
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cc(c(c(c1)OC)O)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cc(OC)c(c(c1)OC)O)C
• InChI: InChI=1S/C23H27FN4O3S/c1-5-9-28-21(25-26-23(28)32-15-16-7-6-8-18(24)10-16)14-27(2)13-17-11-19(30-3)22(29)20(12-17)31-4/h5-8,10-12,29H,1,9,13-15H2,2-4H3
• InChIKey: VHWZMLBYCJQQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-2,6-dimethoxyphenol
• 别名: 4-{[({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.32236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.528492
• LogD (pH = 7.4): 4.0277705
• Log P: 4.045243
• 摩尔折射率: 127.7884 cm^3
• 极化性: 48.003803 Å^3
• 极化表面积: 72.64 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: 1
• Log P: 1.96
• LOG S: -4.87
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9