N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 602822
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)N(Cc2ccncc2)CC2OCCC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C14H17N5O2/c20-14(13-8-16-18-17-13)19(10-12-2-1-7-21-12)9-11-3-5-15-6-4-11/h3-6,8,12H,1-2,7,9-10H2,(H,16,17,18)
• InChIKey: FEBMTDILHFPGJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1577587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1595853
• LogD (pH = 7.4): -1.094687
• Log P: -0.23378964
• 摩尔折射率: 77.5621 cm^3
• 极化性: 28.85856 Å^3
• 极化表面积: 84.0 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: -1.21
• LOG S: -0.27
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5