1-phenyl-N,N-bis(pyridin-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 486224
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H18N6O/c28-21(20-14-24-25-27(20)19-8-2-1-3-9-19)26(15-17-6-4-10-22-12-17)16-18-7-5-11-23-13-18/h1-14H,15-16H2
• InChIKey: NRCLXJLOMYNOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N,N-bis(pyridin-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: 3-phenyl-N,N-bis(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N,N-bis(pyridin-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7652819
• LogD (pH = 7.4): 1.9077648
• Log P: 1.9097834
• 摩尔折射率: 106.4374 cm^3
• 极化性: 40.43402 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.95
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6