N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide

• ChemBase ID: 758488
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NC(C2CC2)c2nccc(c2)C)cc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C20H22N6O/c1-13-9-10-21-18(11-13)19(16-7-8-16)22-20(27)17-5-3-15(4-6-17)12-26-14(2)23-24-25-26/h3-6,9-11,16,19H,7-8,12H2,1-2H3,(H,22,27)
• InChIKey: UCHNAJUXFVYUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzamide
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2929304
• LogD (pH = 7.4): 2.367744
• Log P: 2.3687935
• Molar Refractivity: 115.225 cm^3
• Polarizability: 38.439816 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.23
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6