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

• ChemBase编号: 448462
• 分子式: C14H20N8O2
• 平均质量: 332.361
• 单一同位素质量: 332.17092192
• SMILES: c1c(N2CC(CNC(=O)CCn3nnnc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1cnnn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H20N8O2/c1-20-14(24)6-12(8-17-20)21-4-2-11(9-21)7-15-13(23)3-5-22-10-16-18-19-22/h6,8,10-11H,2-5,7,9H2,1H3,(H,15,23)
• InChIKey: IIXNIZFQUSWEIL-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}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.284187
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0190084
• LogD (pH = 7.4): -2.019007
• Log P: -2.019007
• 摩尔折射率: 101.1705 cm^3
• 极化性: 32.049667 Å^3
• 极化表面积: 108.61 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: -2.08
• LOG S: -1.16
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6