2-{[4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase编号: 663010
• 分子式: C17H14N4S
• 平均质量: 306.38486
• 单一同位素质量: 306.09391747
• SMILES: c1(c2c(sc3c2cccc3)C)nnn(c1)Cc1ncccc1
• Canonical SMILES: Cc1sc2c(c1c1nnn(c1)Cc1ccccn1)cccc2
• InChI: InChI=1S/C17H14N4S/c1-12-17(14-7-2-3-8-16(14)22-12)15-11-21(20-19-15)10-13-6-4-5-9-18-13/h2-9,11H,10H2,1H3
• InChIKey: NFABYVGOSPNLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[4-(2-methyl-1-benzothiophen-3-yl)-1,2,3-triazol-1-yl]methyl}pyridine
• 别名: 2-{[4-(2-methyl-1-benzothien-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -3.79
• 极化表面积: 43.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1137743
• LogD (pH = 7.4): 4.162799
• Log P: 4.163464
• 摩尔折射率: 98.4125 cm^3
• 极化性: 35.65249 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3