N-[(2-chlorophenyl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 389104
• Molecular Formular: C22H25ClN6O
• Molecular Mass: 424.9265
• Monoisotopic Mass: 424.17783713
• SMILES: c1(n(nnn1)CCCC(=O)NCc1c(Cl)cccc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25ClN6O/c23-20-9-4-3-7-18(20)14-24-22(30)10-5-12-29-21(25-26-27-29)16-28-13-11-17-6-1-2-8-19(17)15-28/h1-4,6-9H,5,10-16H2,(H,24,30)
• InChIKey: LLQPIGDFGLDZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-(2-chlorobenzyl)-4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.541621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.426382
• LogD (pH = 7.4): 2.750655
• Log P: 2.8805451
• Molar Refractivity: 131.0018 cm^3
• Polarizability: 44.949844 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -4.27
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8