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

• ChemBase ID: 469574
• Molecular Formular: C22H25N7O
• Molecular Mass: 403.4802
• Monoisotopic Mass: 403.21205846
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N7O/c30-22(28-12-5-9-20(28)19-8-3-4-11-23-19)16-29-21(24-25-26-29)15-27-13-10-17-6-1-2-7-18(17)14-27/h1-4,6-8,11,20H,5,9-10,12-16H2
• InChIKey: GOISGTZISSFJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-[(1-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0794303
• LogD (pH = 7.4): 1.448802
• Log P: 1.4560558
• Molar Refractivity: 126.2465 cm^3
• Polarizability: 43.293537 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.25
• LOG S: -2.87
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5