N-[4-(propan-2-yl)phenyl]-3-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}propanamide

• ChemBase ID: 696582
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(nnn[nH]1)C(NCCC(=O)Nc1ccc(cc1)C(C)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)CCNC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H22N6O/c1-10(2)12-4-6-13(7-5-12)17-14(22)8-9-16-11(3)15-18-20-21-19-15/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,22)(H,18,19,20,21)
• InChIKey: YJALXXJVYDHMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propan-2-yl)phenyl]-3-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}propanamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-3-{[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}propanamide
• Synonyms: N-(4-isopropylphenyl)-3-{[1-(1H-tetrazol-5-yl)ethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9561102
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07131802
• LogD (pH = 7.4): 0.0992194
• Log P: 0.07304455
• Molar Refractivity: 88.6396 cm^3
• Polarizability: 32.369923 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.3
• LOG S: -2.52
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 7