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

• ChemBase编号: 677161
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c1c(N2CC(CNC(=O)CCCC(=O)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCC(=O)N
• InChI: InChI=1S/C15H23N5O3/c1-19-15(23)7-12(9-18-19)20-6-5-11(10-20)8-17-14(22)4-2-3-13(16)21/h7,9,11H,2-6,8,10H2,1H3,(H2,16,21)(H,17,22)
• InChIKey: GAKMMBFIWBYYJC-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}pentanediamide
• IUPAC传统名: N'-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pentanediamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}pentanediamide

理论计算性质

JChem

• Acid pKa: 15.59317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8475732
• LogD (pH = 7.4): -1.8475716
• Log P: -1.8475716
• 摩尔折射率: 86.8121 cm^3
• 极化性: 32.22733 Å^3
• 极化表面积: 108.1 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: 4
• 质子供体: 2
• Log P: -2.51
• LOG S: -0.71
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 7