2-chloro-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 579498
• 分子式: C11H11ClN8S
• 平均质量: 322.77664
• 单一同位素质量: 322.05159107
• SMILES: c1(n(nnn1)C)SCCn1nnc(c1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCSc1nnnn1C
• InChI: InChI=1S/C11H11ClN8S/c1-19-11(15-16-18-19)21-5-4-20-7-9(14-17-20)8-2-3-10(12)13-6-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: BBFKJASZPSWRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-chloro-5-(1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-chloro-5-(1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8938211
• LogD (pH = 7.4): 1.8938236
• Log P: 1.8938236
• 摩尔折射率: 105.7928 cm^3
• 极化性: 31.408358 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.46
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5