2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 683352
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C17H22N6O/c24-17(22-10-7-14-5-1-2-6-15(14)11-22)13-23-16(18-19-20-23)12-21-8-3-4-9-21/h1-2,5-6H,3-4,7-13H2
• InChIKey: MEEALHWVKJKARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.24024785
• LogD (pH = 7.4): 0.6197186
• Log P: 0.65582687
• Molar Refractivity: 104.5677 cm^3
• Polarizability: 34.682594 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -1.02
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4