5-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 365474
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O2/c25-17-10-16(22-23-17)19(26)21-11-14-6-3-8-20-18(14)24-9-7-13-4-1-2-5-15(13)12-24/h1-6,8,10H,7,9,11-12H2,(H,21,26)(H2,22,23,25)
• InChIKey: QGMLLIXMNUSCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9310827
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.019534485
• LogD (pH = 7.4): -0.0109706465
• Log P: 0.0018358605
• Molar Refractivity: 110.7858 cm^3
• Polarizability: 36.675766 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.98
• LOG S: -2.58
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 4