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

• ChemBase编号: 360708
• 分子式: C23H27FN4O2S
• 平均质量: 442.5494832
• 单一同位素质量: 442.18387534
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(c(OC)ccc1)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C23H27FN4O2S/c1-5-12-28-21(25-26-23(28)31-16-17-8-6-10-19(24)13-17)15-27(2)14-18-9-7-11-20(29-3)22(18)30-4/h5-11,13H,1,12,14-16H2,2-4H3
• InChIKey: HOBUBOBOCUBPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0414615
• LogD (pH = 7.4): 4.343215
• Log P: 4.3488083
• 摩尔折射率: 125.8075 cm^3
• 极化性: 47.382614 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.92
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9