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

• ChemBase ID: 420772
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(n(ncc1Cl)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20ClN5O/c1-25-18(17(21)12-24-25)20(27)23-11-15-7-4-9-22-19(15)26-10-8-14-5-2-3-6-16(14)13-26/h2-7,9,12H,8,10-11,13H2,1H3,(H,23,27)
• InChIKey: DQDYFBHEEIPMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.310972
• LogD (pH = 7.4): 2.951394
• Log P: 2.9731317
• Molar Refractivity: 118.7388 cm^3
• Polarizability: 39.646248 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4