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

• ChemBase ID: 835132
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c2nnn[nH]2)cccc1)C1CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H21N7O/c1-11-16(12(2)24(3)21-11)10-25(13-8-9-13)18(26)15-7-5-4-6-14(15)17-19-22-23-20-17/h4-7,13H,8-10H2,1-3H3,(H,19,20,22,23)
• InChIKey: HRTXXSIMTRXIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1415663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31064588
• LogD (pH = 7.4): -0.101852946
• Log P: 1.2280315
• Molar Refractivity: 122.7604 cm^3
• Polarizability: 36.838085 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.35
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5