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

• ChemBase编号: 532977
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1c([nH]nc1CCc1ccccc1)C[C@H]1NC(=S)N[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H21N5S/c1-11-9-13(18-16(22)17-11)10-15-19-14(20-21-15)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H2,17,18,22)(H,19,20,21)/t11-,13+/m1/s1
• InChIKey: AEZWQHAZRKIRMM-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058063
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8937075
• LogD (pH = 7.4): 2.8847494
• Log P: 2.8939228
• 摩尔折射率: 93.3601 cm^3
• 极化性: 35.40509 Å^3
• 极化表面积: 65.63 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: 3
• Log P: 2.07
• LOG S: -2.26
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5