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

• ChemBase编号: 376524
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(O)cccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C21H23FN4OS/c1-3-11-26-20(14-25(2)13-17-8-4-5-10-19(17)27)23-24-21(26)28-15-16-7-6-9-18(22)12-16/h3-10,12,27H,1,11,13-15H2,2H3
• InChIKey: SIPNLUNULZOKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.742081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.129009
• LogD (pH = 7.4): 4.2562075
• Log P: 4.360585
• 摩尔折射率: 114.862 cm^3
• 极化性: 42.946236 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.81
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9