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

• ChemBase ID: 539859
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)O)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1ccccc1c1[nH]nnn1)C1CC1
• InChI: InChI=1S/C18H17N5O2/c24-14-9-5-12(6-10-14)11-23(13-7-8-13)18(25)16-4-2-1-3-15(16)17-19-21-22-20-17/h1-6,9-10,13,24H,7-8,11H2,(H,19,20,21,22)
• InChIKey: UNPDGJQYENQLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1330566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.248671
• LogD (pH = 7.4): 0.8322898
• Log P: 2.4382706
• Molar Refractivity: 106.0967 cm^3
• Polarizability: 35.339535 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -1.67
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5