1-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 709611
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C1(c2nc(nn2CCc2ccccc2)c2ccncc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c20-17(25)19(9-10-19)18-22-16(15-6-11-21-12-7-15)23-24(18)13-8-14-4-2-1-3-5-14/h1-7,11-12H,8-10,13H2,(H2,20,25)
• InChIKey: SEKNUKBSUINIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2-phenylethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(2-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.768616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6984198
• LogD (pH = 7.4): 2.6995451
• Log P: 2.6995595
• 摩尔折射率: 116.6376 cm^3
• 极化性: 36.595737 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.74
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6