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

• ChemBase编号: 542369
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1c(N2CC(CC2)CN)cnn(c1=O)CCCn1nnnc1C
• Canonical SMILES: NCC1CCN(C1)c1cnn(c(=O)c1)CCCn1nnnc1C
• InChI: InChI=1S/C14H22N8O/c1-11-17-18-19-21(11)4-2-5-22-14(23)7-13(9-16-22)20-6-3-12(8-15)10-20/h7,9,12H,2-6,8,10,15H2,1H3
• InChIKey: OIKFDZWLXWFRBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.788149
• LogD (pH = 7.4): -4.3530407
• Log P: -1.7646958
• 摩尔折射率: 100.9235 cm^3
• 极化性: 32.21436 Å^3
• 极化表面积: 105.53 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: -1.75
• LOG S: -1.34
• 极化表面积: 107.75 Å^2
• 可自由旋转的化学键: 6