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

• ChemBase ID: 754828
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19N7O2/c1-20-13(22)4-10(7-17-20)21-3-2-9(8-21)6-16-14(23)11-5-12(15)19-18-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,23)(H3,15,18,19)
• InChIKey: KJICCPNURZXFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.790991
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5055776
• LogD (pH = 7.4): -1.5072058
• Log P: -1.5054866
• Molar Refractivity: 87.4352 cm^3
• Polarizability: 31.006498 Å^3
• Polar Surface Area: 119.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.41
• LOG S: -0.77
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 4