5-(3-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 327032
• 分子式: C15H15ClN6S
• 平均质量: 346.8378
• 单一同位素质量: 346.07674319
• SMILES: c1(n(ccn1)C)SCCNc1nc(c2cc(Cl)ccc2)cnn1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C15H15ClN6S/c1-22-7-5-18-15(22)23-8-6-17-14-20-13(10-19-21-14)11-3-2-4-12(16)9-11/h2-5,7,9-10H,6,8H2,1H3,(H,17,20,21)
• InChIKey: KLVIXNDGNSAFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.590065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6406064
• LogD (pH = 7.4): 2.8154705
• Log P: 2.8183587
• 摩尔折射率: 96.6703 cm^3
• 极化性: 36.53253 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6