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

• ChemBase编号: 471685
• 分子式: C14H13ClN6S2
• 平均质量: 364.87622
• 单一同位素质量: 364.03316413
• SMILES: s1c(nnc1C)SCCNc1nc(c2cc(Cl)ccc2)cnn1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H13ClN6S2/c1-9-19-21-14(23-9)22-6-5-16-13-18-12(8-17-20-13)10-3-2-4-11(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,16,18,20)
• InChIKey: NMSQQGXUSNPRET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590576
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6111488
• LogD (pH = 7.4): 2.6112616
• Log P: 2.6112635
• 摩尔折射率: 98.5907 cm^3
• 极化性: 36.671143 Å^3
• 极化表面积: 76.48 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: 2.94
• LOG S: -5.76
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 6