methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 744886
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(c[nH]n1)CN(CC1N(Cc2c(C1)cccc2)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H24N4O2/c1-21(10-15-9-19-20-17(15)18(23)24-3)12-16-8-13-6-4-5-7-14(13)11-22(16)2/h4-7,9,16H,8,10-12H2,1-3H3,(H,19,20)
• InChIKey: MZGJYDYNYAODQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.982647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82986975
• LogD (pH = 7.4): 1.1885434
• Log P: 2.1059992
• Molar Refractivity: 95.5529 cm^3
• Polarizability: 36.294506 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -2.13
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6