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

• ChemBase编号: 331971
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1c(N2CC(CNC(=O)CCn3nccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCn1cccn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O2/c1-20-16(24)9-14(11-19-20)21-7-3-13(12-21)10-17-15(23)4-8-22-6-2-5-18-22/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3,(H,17,23)
• InChIKey: IPSZUHHGESNAQG-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-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(pyrazol-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.49302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97074896
• LogD (pH = 7.4): -0.97061443
• Log P: -0.97061276
• 摩尔折射率: 102.5973 cm^3
• 极化性: 33.707565 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.41
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6