2-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 410357
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2,3)16-9-14(20-21-16)11-22-10-13-7-5-4-6-12(13)8-15(22)17(19)23/h4-7,9,15H,8,10-11H2,1-3H3,(H2,19,23)(H,20,21)
• InChIKey: CKPCEODSUCTMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2286685
• LogD (pH = 7.4): 2.4098382
• Log P: 2.4127145
• Molar Refractivity: 91.8836 cm^3
• Polarizability: 35.223015 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -2.96
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4