4-{[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 349417
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-3-7-21-14-6-8-20(10-12(14)4-5-15(21)22)11-13-9-18-19-16(13)17(23)24/h9,12,14H,2-8,10-11H2,1H3,(H,18,19)(H,23,24)/t12-,14+/m0/s1
• InChIKey: OEMVDBCAXPGKQH-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4aS,8aR)-1-butyl-2-oxo-decahydro-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(4aS,8aR)-1-butyl-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(4aS*,8aR*)-1-butyl-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8023248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6193197
• LogD (pH = 7.4): -1.654946
• Log P: -1.6198856
• Molar Refractivity: 91.4083 cm^3
• Polarizability: 34.7307 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.51
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6