N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 599919
• 分子式: C20H17N7O2
• 平均质量: 387.39468
• 单一同位素质量: 387.14437282
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)c1nc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H17N7O2/c28-19-10-9-16(15-5-2-1-3-6-15)25-27(19)12-11-21-20(29)17-7-4-8-18(24-17)26-13-22-23-14-26/h1-10,13-14H,11-12H2,(H,21,29)
• InChIKey: IEOMHJJEGKDYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.968327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0248421
• LogD (pH = 7.4): 1.0249429
• Log P: 1.0249442
• 摩尔折射率: 119.6134 cm^3
• 极化性: 39.434925 Å^3
• 极化表面积: 105.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.1
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 6