3-(1-methyl-1H-pyrrol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 847449
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c1-12-15(14-5-6-20-9-13(14)10-21-12)11-22-19(26)17-8-16(23-24-17)18-4-3-7-25(18)2/h3-4,7-8,10,20H,5-6,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WVAMULUMSZDIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496134
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.263075
• LogD (pH = 7.4): -0.7338291
• Log P: 0.36881903
• Molar Refractivity: 101.5 cm^3
• Polarizability: 38.925728 Å^3
• Polar Surface Area: 87.63 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: -0.28
• LOG S: -1.53
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4