N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 605415
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1=C(C(=O)NC2CN(Cc3cc4c(cc3)cccc4)CCCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CCCCN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H26N4O2/c27-21-11-10-20(24-25-21)22(28)23-19-7-3-4-12-26(15-19)14-16-8-9-17-5-1-2-6-18(17)13-16/h1-2,5-6,8-9,13,19H,3-4,7,10-12,14-15H2,(H,23,28)(H,25,27)
• InChIKey: OJBASZDPRWJJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(naphthalen-2-ylmethyl)azepan-3-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(2-naphthylmethyl)azepan-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6426115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40743986
• LogD (pH = 7.4): 1.3064097
• Log P: 2.5967555
• 摩尔折射率: 108.7753 cm^3
• 极化性: 43.14686 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4