[(1,5-dimethyl-1H-pyrazol-4-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: 854084
• 分子式: C20H25FN6S
• 平均质量: 400.5161032
• 单一同位素质量: 400.18454405
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(Cc1c(n(nc1)C)C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H25FN6S/c1-5-9-27-19(13-25(3)12-17-11-22-26(4)15(17)2)23-24-20(27)28-14-16-7-6-8-18(21)10-16/h5-8,10-11H,1,9,12-14H2,2-4H3
• InChIKey: LAQKFSBHNHZLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-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: [(1,5-dimethylpyrazol-4-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)[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8666081
• LogD (pH = 7.4): 3.282583
• Log P: 3.2915719
• 摩尔折射率: 126.9342 cm^3
• 极化性: 42.679813 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: 1.34
• LOG S: -5.31
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9