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

• ChemBase编号: 349753
• 分子式: C22H23FN4O2S
• 平均质量: 426.5070232
• 单一同位素质量: 426.15257522
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1cc2c(OCO2)cc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H23FN4O2S/c1-3-9-27-21(24-25-22(27)30-14-17-5-4-6-18(23)10-17)13-26(2)12-16-7-8-19-20(11-16)29-15-28-19/h3-8,10-11H,1,9,12-15H2,2H3
• InChIKey: XMFIOTDUFPYEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(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)(1,3-benzodioxol-5-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6701384
• LogD (pH = 7.4): 4.2705183
• Log P: 4.287384
• 摩尔折射率: 118.648 cm^3
• 极化性: 44.815865 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.25
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9