2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 330022
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H17N5O/c24-18(22-10-9-15-3-1-2-4-17(15)12-22)16-7-5-14(6-8-16)11-23-13-19-20-21-23/h1-8,13H,9-12H2
• InChIKey: JCPVACUNNKUVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1395388
• LogD (pH = 7.4): 2.1395388
• Log P: 2.1395388
• Molar Refractivity: 104.9412 cm^3
• Polarizability: 33.963253 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -2.78
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3