5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 463736
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCCn1nnnc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CCCn1cnnn1
• InChI: InChI=1S/C14H22N8O/c1-19-4-2-5-20(9-8-19)13-10-14(23)22(16-11-13)7-3-6-21-12-15-17-18-21/h10-12H,2-9H2,1H3
• InChIKey: RSEGXLDSDYZNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(1H-tetrazol-1-yl)propyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -4.379234
• LogD (pH = 7.4): -2.729704
• Log P: -1.2494478
• 摩尔折射率: 101.8983 cm^3
• 极化性: 32.29094 Å^3
• 极化表面积: 82.75 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: 0
• Log P: -0.48
• LOG S: -2.42
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5