5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 601142
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-4-6-24-13(2)16(11-21-24)18(26)19-9-14-5-7-23(12-14)15-8-17(25)22(3)20-10-15/h8,10-11,14H,4-7,9,12H2,1-3H3,(H,19,26)
• InChIKey: HKHYBKWRJFGMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propylpyrazole-4-carboxamide
• Synonyms: 5-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7666445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05082063
• LogD (pH = 7.4): 0.050865058
• Log P: 0.05086579
• Molar Refractivity: 113.4918 cm^3
• Polarizability: 37.015892 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.18
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6