(4S,6R)-4-{[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,3-diazinane-2-thione

• ChemBase编号: 473550
• 分子式: C18H24FN5S
• 平均质量: 361.4800632
• 单一同位素质量: 361.17364501
• SMILES: n1(c(nc(n1)CC(C)C)C[C@H]1NC(=S)N[C@@H](C1)C)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)C[C@@H]1C[C@@H](C)NC(=S)N1)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5S/c1-11(2)8-16-22-17(10-13-9-12(3)20-18(25)21-13)24(23-16)15-7-5-4-6-14(15)19/h4-7,11-13H,8-10H2,1-3H3,(H2,20,21,25)/t12-,13+/m1/s1
• InChIKey: BMGQAXAFWUWECR-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4S,6R)-4-{[1-(2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-6-methyl-1,3-diazinane-2-thione
• IUPAC传统名: (4S,6R)-4-{[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-6-methyl-1,3-diazinane-2-thione
• 别名: (4S*,6R*)-4-{[1-(2-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-6-methyltetrahydropyrimidine-2(1H)-thione

理论计算性质

JChem

• Acid pKa: 14.202387
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.878815
• LogD (pH = 7.4): 3.8788393
• Log P: 3.8788397
• 摩尔折射率: 102.7044 cm^3
• 极化性: 39.491917 Å^3
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.0
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 5