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

• ChemBase编号: 685973
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(n(nc1c1ccncc1)C)C1CN(c2ncccc2)CCC1
• Canonical SMILES: Cn1nc(nc1C1CCCN(C1)c1ccccn1)c1ccncc1
• InChI: InChI=1S/C18H20N6/c1-23-18(21-17(22-23)14-7-10-19-11-8-14)15-5-4-12-24(13-15)16-6-2-3-9-20-16/h2-3,6-11,15H,4-5,12-13H2,1H3
• InChIKey: NLRHMEOQYRKLMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0476453
• LogD (pH = 7.4): 2.9174726
• Log P: 2.961729
• 摩尔折射率: 116.0578 cm^3
• 极化性: 35.628693 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3