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

• ChemBase编号: 497074
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(nc(nc1C1CCN(C(=O)C2CC2)CC1)c1ccncc1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(nn1c1ccccn1)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H22N6O/c28-21(17-4-5-17)26-13-8-16(9-14-26)20-24-19(15-6-11-22-12-7-15)25-27(20)18-3-1-2-10-23-18/h1-3,6-7,10-12,16-17H,4-5,8-9,13-14H2
• InChIKey: VIWSABMWOKEUIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.498265
• LogD (pH = 7.4): 2.499361
• Log P: 2.499375
• 摩尔折射率: 116.842 cm^3
• 极化性: 40.659176 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4