2-methoxy-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 785786
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(n(nc1c1cnccc1)C)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1C)c1cccnc1
• InChI: InChI=1S/C14H13N5O/c1-19-13(11-6-4-8-16-14(11)20-2)17-12(18-19)10-5-3-7-15-9-10/h3-9H,1-2H3
• InChIKey: IEHWBHSOPFWMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 2-methoxy-3-[2-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 2-methoxy-3-(1-methyl-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0357215
• LogD (pH = 7.4): 2.042508
• Log P: 2.0425951
• 摩尔折射率: 107.1111 cm^3
• 极化性: 29.296412 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.11
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 3