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

• ChemBase编号: 637719
• 分子式: C23H25FN6S
• 平均质量: 436.5482032
• 单一同位素质量: 436.18454405
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1nc2c(n1C)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C23H25FN6S/c1-4-12-30-22(26-27-23(30)31-16-17-8-7-9-18(24)13-17)15-28(2)14-21-25-19-10-5-6-11-20(19)29(21)3/h4-11,13H,1,12,14-16H2,2-3H3
• InChIKey: WZAFEOOCNHJTQX-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)[(1-methyl-1H-1,3-benzodiazol-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)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: ({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.067085
• LogD (pH = 7.4): 4.244427
• Log P: 4.2472515
• 摩尔折射率: 126.0153 cm^3
• 极化性: 48.422295 Å^3
• 极化表面积: 51.77 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: 2.45
• LOG S: -6.05
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9