N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-phenylpentanamide

• ChemBase编号: 570954
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1c(N2CC(CNC(=O)CCCCc3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-21(27)13-19(15-23-24)25-12-11-18(16-25)14-22-20(26)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,15,18H,5-6,9-12,14,16H2,1H3,(H,22,26)
• InChIKey: RYMIBGNYTHGNKB-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}-5-phenylpentanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-phenylpentanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.941138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.857984
• LogD (pH = 7.4): 1.8579854
• Log P: 1.8579855
• 摩尔折射率: 108.0205 cm^3
• 极化性: 40.457355 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: 1.5
• LOG S: -3.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8