N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 852747
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1(c2ncc(C(=O)NCCc3cc4c(OCO4)cc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O3/c23-17(13-2-4-16(19-8-13)22-9-20-21-10-22)18-6-5-12-1-3-14-15(7-12)25-11-24-14/h1-4,7-10H,5-6,11H2,(H,18,23)
• InChIKey: ACWUSJBQFSWKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.414504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86300987
• LogD (pH = 7.4): 0.8634226
• Log P: 0.8634279
• 摩尔折射率: 101.4888 cm^3
• 极化性: 33.593662 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5