N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 786624
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H28N6O/c1-20(2,25-12-10-15-7-3-4-8-16(15)13-25)14-21-19(27)17-9-5-6-11-26-18(17)22-23-24-26/h3-4,7-8,17H,5-6,9-14H2,1-2H3,(H,21,27)
• InChIKey: DDCFGXQASAUACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.425799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32464722
• LogD (pH = 7.4): 1.4466772
• Log P: 2.223487
• Molar Refractivity: 118.0815 cm^3
• Polarizability: 40.045235 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.84
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4