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

• ChemBase编号: 788837
• 分子式: C20H22FN5S
• 平均质量: 383.4855832
• 单一同位素质量: 383.15799495
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1ccncc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H22FN5S/c1-3-11-26-19(14-25(2)13-16-7-9-22-10-8-16)23-24-20(26)27-15-17-5-4-6-18(21)12-17/h3-10,12H,1,11,13-15H2,2H3
• InChIKey: RDYWILGPCBUFJS-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)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.89427
• LogD (pH = 7.4): 3.432686
• Log P: 3.4464781
• 摩尔折射率: 110.7242 cm^3
• 极化性: 41.44209 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.51
• LOG S: -4.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9