3-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridin-2-amine

• ChemBase编号: 836410
• 分子式: C10H12ClN5S
• 平均质量: 269.75378
• 单一同位素质量: 269.05019409
• SMILES: n1(c(nnc1)SCCNc1ncccc1Cl)C
• Canonical SMILES: Clc1cccnc1NCCSc1nncn1C
• InChI: InChI=1S/C10H12ClN5S/c1-16-7-14-15-10(16)17-6-5-13-9-8(11)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,12,13)
• InChIKey: WLFBZBBWQXVUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridin-2-amine
• IUPAC传统名: 3-chloro-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridin-2-amine
• 别名: 3-chloro-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.834826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3309903
• LogD (pH = 7.4): 1.4247636
• Log P: 1.4261107
• 摩尔折射率: 73.8053 cm^3
• 极化性: 26.547565 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.25
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5