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

• ChemBase编号: 488565
• 分子式: C22H22ClFN4O2S
• 平均质量: 460.9520832
• 单一同位素质量: 460.11360286
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(cc2c(c1)OCO2)Cl)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C22H22ClFN4O2S/c1-3-7-28-21(25-26-22(28)31-13-15-5-4-6-17(24)8-15)12-27(2)11-16-9-19-20(10-18(16)23)30-14-29-19/h3-6,8-10H,1,7,11-14H2,2H3
• InChIKey: JGMGZJIYOLASGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][(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)[(6-chloro-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7638736
• LogD (pH = 7.4): 4.889566
• Log P: 4.891429
• 摩尔折射率: 123.4528 cm^3
• 极化性: 46.712048 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: 3.35
• LOG S: -4.84
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9