2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 428355
• 分子式: C13H19N9O2
• 平均质量: 333.34906
• 单一同位素质量: 333.16617089
• SMILES: n1(c(nnn1)N)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(Cn1nnnc1N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C13H19N9O2/c1-20-12(24)4-10(6-16-20)21-3-2-9(7-21)5-15-11(23)8-22-13(14)17-18-19-22/h4,6,9H,2-3,5,7-8H2,1H3,(H,15,23)(H2,14,17,19)
• InChIKey: JRFIXXAAGGKIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.892778
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.4006975
• LogD (pH = 7.4): -2.4006956
• Log P: -2.4006956
• 摩尔折射率: 100.6448 cm^3
• 极化性: 31.387287 Å^3
• 极化表面积: 134.63 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: 2
• Log P: -2.96
• LOG S: -0.41
• 极化表面积: 136.85 Å^2
• 可自由旋转的化学键: 5