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

• ChemBase编号: 464981
• 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)ncn[nH]1
• Canonical SMILES: O=C(c1ncn[nH]1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C14H17N5O2/c20-14(13-16-10-17-18-13)19(9-12-2-1-7-21-12)8-11-3-5-15-6-4-11/h3-6,10,12H,1-2,7-9H2,(H,16,17,18)
• InChIKey: XMXGNMVKDOREOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.188506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0017200463
• LogD (pH = 7.4): -0.9216033
• Log P: -0.068596125
• 摩尔折射率: 77.9789 cm^3
• 极化性: 28.857517 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: -0.99
• LOG S: -0.46
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5