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

• ChemBase编号: 827622
• 分子式: C15H22N8O2
• 平均质量: 346.38758
• 单一同位素质量: 346.18657198
• SMILES: c1c(N2CC(CNC(=O)CCn3nnnc3C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1nnnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N8O2/c1-11-18-19-20-23(11)6-4-14(24)16-8-12-3-5-22(10-12)13-7-15(25)21(2)17-9-13/h7,9,12H,3-6,8,10H2,1-2H3,(H,16,24)
• InChIKey: PUNDOFPBKJRJDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3447485
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8959442
• LogD (pH = 7.4): -1.8959422
• Log P: -1.8959422
• 摩尔折射率: 105.6112 cm^3
• 极化性: 33.799194 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: -2.35
• LOG S: -1.03
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6