3-phenyl-3-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}propanamide

• ChemBase编号: 707786
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c(n[nH]c1CNC(=O)CC(c1ncccc1)c1ccccc1)c1ccncc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C22H20N6O/c29-21(25-15-20-26-22(28-27-20)17-9-12-23-13-10-17)14-18(16-6-2-1-3-7-16)19-8-4-5-11-24-19/h1-13,18H,14-15H2,(H,25,29)(H,26,27,28)
• InChIKey: FILWDQIDRDOEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7642193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5314944
• LogD (pH = 7.4): 2.4000134
• Log P: 2.5510485
• 摩尔折射率: 120.8296 cm^3
• 极化性: 42.49505 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.98
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7