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

• ChemBase编号: 392587
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1ccc(C(=O)OC)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C23H25FN4O2S/c1-4-12-28-21(25-26-23(28)31-16-18-6-5-7-20(24)13-18)15-27(2)14-17-8-10-19(11-9-17)22(29)30-3/h4-11,13H,1,12,14-16H2,2-3H3
• InChIKey: QLMDODFTXUJPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0690637
• LogD (pH = 7.4): 4.651682
• Log P: 4.6676273
• 摩尔折射率: 124.9064 cm^3
• 极化性: 46.76664 Å^3
• 极化表面积: 60.25 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: 2.98
• LOG S: -5.44
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10