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

• ChemBase ID: 771204
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: N1(c2c(CNC(=O)CCn3nnnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21N7O/c27-18(8-11-26-14-22-23-24-26)21-12-16-6-3-9-20-19(16)25-10-7-15-4-1-2-5-17(15)13-25/h1-6,9,14H,7-8,10-13H2,(H,21,27)
• InChIKey: OFAJBNJSEKXDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102781
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.79589456
• LogD (pH = 7.4): 1.4363642
• Log P: 1.4581048
• Molar Refractivity: 116.1575 cm^3
• Polarizability: 38.12158 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -3.99
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6