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

• ChemBase ID: 492490
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(C(=O)NCc2c(N3Cc4c(CC3)cccc4)nccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-18(12-23-24-14)20(26)22-11-16-7-4-9-21-19(16)25-10-8-15-5-2-3-6-17(15)13-25/h2-7,9,12H,8,10-11,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: OZCQNCHDLAXEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.844682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7944148
• LogD (pH = 7.4): 2.4348927
• Log P: 2.45678
• Molar Refractivity: 103.432 cm^3
• Polarizability: 37.71764 Å^3
• Polar Surface Area: 73.91 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: 3.0
• LOG S: -5.58
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4