N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 566386
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c27-17-10-9-16(14-6-2-1-3-7-14)22-25(17)13-11-20-19(28)15-8-4-5-12-26-18(15)21-23-24-26/h1-3,6-7,9-10,15H,4-5,8,11-13H2,(H,20,28)
• InChIKey: ZRWRRZUCPNNBJY-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]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.061588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1553626
• LogD (pH = 7.4): 1.1553627
• Log P: 1.1553627
• 摩尔折射率: 116.7143 cm^3
• 极化性: 38.48638 Å^3
• 极化表面积: 105.37 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: -0.72
• LOG S: -2.66
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 5