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

• ChemBase编号: 510491
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1c(N2CC(CNC(=O)C(CCC)CCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCC(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)CCC
• InChI: InChI=1S/C18H30N4O2/c1-4-6-15(7-5-2)18(24)19-11-14-8-9-22(13-14)16-10-17(23)21(3)20-12-16/h10,12,14-15H,4-9,11,13H2,1-3H3,(H,19,24)
• InChIKey: IHWQDJIIOOLFBI-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}-2-propylpentanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-propylpentanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-propylpentanamide

理论计算性质

JChem

• Acid pKa: 15.954457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7117345
• LogD (pH = 7.4): 1.7117364
• Log P: 1.7117364
• 摩尔折射率: 97.101 cm^3
• 极化性: 36.470806 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8