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

• ChemBase ID: 856110
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(c2c(CNC(=O)C(Cn3nccc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(Cn1cccn1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-17(15-27-12-5-11-25-27)22(28)24-14-19-8-4-10-23-21(19)26-13-9-18-6-2-3-7-20(18)16-26/h2-8,10-12,17H,9,13-16H2,1H3,(H,24,28)
• InChIKey: IPYQYGWGKNTBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3871417
• LogD (pH = 7.4): 3.027743
• Log P: 3.0494854
• Molar Refractivity: 122.1588 cm^3
• Polarizability: 41.692333 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.25
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6