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

• ChemBase ID: 351275
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CCCc2c[nH]nc2)CC1)C
• Canonical SMILES: O=C(NCC1CCN(CC1)c1cnn(c(=O)c1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H26N6O2/c1-23-18(26)9-16(13-22-23)24-7-5-14(6-8-24)10-19-17(25)4-2-3-15-11-20-21-12-15/h9,11-14H,2-8,10H2,1H3,(H,19,25)(H,20,21)
• InChIKey: GOEXEFQBAFLXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12046751
• LogD (pH = 7.4): 0.12061082
• Log P: 0.1206127
• Molar Refractivity: 101.8067 cm^3
• Polarizability: 37.37349 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.42
• LOG S: -2.77
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7