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

• ChemBase ID: 856802
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)CCCn3nccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCn1cccn1
• InChI: InChI=1S/C17H24N6O2/c1-21-17(25)10-15(12-20-21)22-9-5-14(13-22)11-18-16(24)4-2-7-23-8-3-6-19-23/h3,6,8,10,12,14H,2,4-5,7,9,11,13H2,1H3,(H,18,24)
• InChIKey: RJGIJIBHQDLFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(pyrazol-1-yl)butanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570628
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.68208915
• LogD (pH = 7.4): -0.68195325
• Log P: -0.6819515
• Molar Refractivity: 107.3523 cm^3
• Polarizability: 35.540565 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -2.07
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7