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

• ChemBase编号: 530513
• 分子式: C20H23FN4S2
• 平均质量: 402.5518232
• 单一同位素质量: 402.13481698
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(ccs1)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H23FN4S2/c1-4-9-25-19(13-24(3)12-18-15(2)8-10-26-18)22-23-20(25)27-14-16-6-5-7-17(21)11-16/h4-8,10-11H,1,9,12-14H2,2-3H3
• InChIKey: KEXYDIPZRQLODT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0047483
• LogD (pH = 7.4): 5.033069
• Log P: 5.090453
• 摩尔折射率: 114.8122 cm^3
• 极化性: 42.756504 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.32
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9