2-chloro-N-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 820028
• Molecular Formular: C20H19ClN6O2
• Molecular Mass: 410.85686
• Monoisotopic Mass: 410.12580156
• SMILES: n1nn(cn1)CCC(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)CCn1cnnn1
• InChI: InChI=1S/C20H19ClN6O2/c21-18-4-2-1-3-17(18)20(29)23-16-6-5-14-7-9-26(12-15(14)11-16)19(28)8-10-27-13-22-24-25-27/h1-6,11,13H,7-10,12H2,(H,23,29)
• InChIKey: JWFYAADUKIBNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-chloro-N-{2-[3-(1H-tetrazol-1-yl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197941
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1684082
• LogD (pH = 7.4): 2.1684077
• Log P: 2.1684084
• Molar Refractivity: 124.1947 cm^3
• Polarizability: 41.055412 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -4.46
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5