N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 358122
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c26-17-7-6-15(13-4-2-1-3-5-13)21-25(17)11-9-19-18(27)14-8-10-24-16(12-14)20-22-23-24/h1-8,10,12H,9,11H2,(H,19,27)
• InChIKey: SEUKHPUFCMOCDU-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]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.445518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2892826
• LogD (pH = 7.4): 1.2892823
• Log P: 1.2892827
• 摩尔折射率: 111.757 cm^3
• 极化性: 36.01652 Å^3
• 极化表面积: 104.85 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: -0.21
• LOG S: -2.96
• 极化表面积: 107.07 Å^2
• 可自由旋转的化学键: 5