N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 848052
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1c(N2CC(CNC(=O)CCCn3nnnc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1cnnn1
• InChI: InChI=1S/C15H22N8O2/c1-21-15(25)7-13(9-18-21)22-6-4-12(10-22)8-16-14(24)3-2-5-23-11-17-19-20-23/h7,9,11-12H,2-6,8,10H2,1H3,(H,16,24)
• InChIKey: KRBKYGAHTWAYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.369537
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7303473
• LogD (pH = 7.4): -1.7303457
• Log P: -1.7303457
• 摩尔折射率: 105.9255 cm^3
• 极化性: 33.874603 Å^3
• 极化表面积: 108.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.45
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 7