N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 492416
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C(N1Cc2c(CC1)cccc2)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H28N4O/c1-15(25-12-11-16-7-3-4-8-17(16)13-25)21(26)24(2)14-20-18-9-5-6-10-19(18)22-23-20/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,22,23)
• InChIKey: WDFGEJKIJRRAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1794263
• LogD (pH = 7.4): 2.7187438
• Log P: 2.968165
• Molar Refractivity: 105.3959 cm^3
• Polarizability: 39.866344 Å^3
• Polar Surface Area: 52.23 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: 3.04
• LOG S: -4.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4