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

• ChemBase编号: 578754
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1(c2cc(C(=O)NCCc3cc4c(OCO4)cc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O3/c23-17(13-4-6-18-16(8-13)22-9-20-21-10-22)19-5-3-12-1-2-14-15(7-12)25-11-24-14/h1-2,4,6-10H,3,5,11H2,(H,19,23)
• InChIKey: XOLVQXMJGFJMEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.550107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86309373
• LogD (pH = 7.4): 0.86342365
• Log P: 0.8634279
• 摩尔折射率: 101.4888 cm^3
• 极化性: 33.593826 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: 0.58
• LOG S: -2.15
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5