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

• ChemBase编号: 621817
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: c1(C(=O)N(Cc2occc2)Cc2ncccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C14H13N5O2/c20-14(13-8-16-18-17-13)19(10-12-5-3-7-21-12)9-11-4-1-2-6-15-11/h1-8H,9-10H2,(H,16,17,18)
• InChIKey: INFXIVMCCRLPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.123184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37879774
• LogD (pH = 7.4): -0.649627
• Log P: 0.40311772
• 摩尔折射率: 75.7887 cm^3
• 极化性: 27.988796 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -0.95
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5