N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 403622
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCc1cn(nc1C)C
• InChI: InChI=1S/C19H24N8O/c1-14-17(10-25(2)22-14)9-20-19(28)13-27-18(21-23-24-27)12-26-8-7-15-5-3-4-6-16(15)11-26/h3-6,10H,7-9,11-13H2,1-2H3,(H,20,28)
• InChIKey: FXXQGZHCYUNGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.053008564
• LogD (pH = 7.4): 0.3029768
• Log P: 0.31005666
• Molar Refractivity: 130.2375 cm^3
• Polarizability: 39.745434 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.62
• LOG S: -3.09
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6