2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 558381
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)C(=O)N)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1Cc2ccccc2CC1C(=O)N)C)C
• InChI: InChI=1S/C19H24N4O2/c1-12(2)8-15-10-17(22(3)21-15)19(25)23-11-14-7-5-4-6-13(14)9-16(23)18(20)24/h4-7,10,12,16H,8-9,11H2,1-3H3,(H2,20,24)
• InChIKey: XBHFNKDIYOGFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8298695
• LogD (pH = 7.4): 1.8299508
• Log P: 1.8299518
• Molar Refractivity: 107.653 cm^3
• Polarizability: 36.46527 Å^3
• Polar Surface Area: 81.22 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: 2.19
• LOG S: -3.55
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4