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

• ChemBase编号: 661746
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(C(=O)N(Cc2cscc2)Cc2cnccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C14H13N5OS/c20-14(13-7-16-18-17-13)19(9-12-3-5-21-10-12)8-11-2-1-4-15-6-11/h1-7,10H,8-9H2,(H,16,17,18)
• InChIKey: VLVBBVWIGUCAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.142902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9635512
• LogD (pH = 7.4): -0.009582652
• Log P: 0.90577805
• 摩尔折射率: 81.0258 cm^3
• 极化性: 29.76456 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.51
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5