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

• ChemBase ID: 380653
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(n(nnn1)CCCC(=O)N1CCCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(24-10-3-4-11-24)8-5-12-25-18(20-21-22-25)15-23-13-9-16-6-1-2-7-17(16)14-23/h1-2,6-7H,3-5,8-15H2
• InChIKey: GZKCETJGMIYPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0516106
• Log P: 1.1815008
• Molar Refractivity: 114.0221 cm^3
• Polarizability: 38.284897 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27266243

供应商提供(Chembridge)

• Log P: 1.39
• LOG S: -1.9
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0