2-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 476084
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1(nc(nc1CC1=CCNCC1)c1ccccc1)c1ncccc1
• Canonical SMILES: N1CCC(=CC1)Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H19N5/c1-2-6-16(7-3-1)19-22-18(14-15-9-12-20-13-10-15)24(23-19)17-8-4-5-11-21-17/h1-9,11,20H,10,12-14H2
• InChIKey: SJYHAYCCLWCXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.067656845
• LogD (pH = 7.4): 0.8178082
• Log P: 3.2626789
• 摩尔折射率: 107.3049 cm^3
• 极化性: 36.865276 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.5
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4