N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 411992
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1(nnnc1)c1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(12-6-8-13(9-7-12)24-11-19-22-23-24)18-10-16-14-4-2-1-3-5-15(14)20-21-16/h6-9,11H,1-5,10H2,(H,18,25)(H,20,21)
• InChIKey: LIQAELOHXJZNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8559188
• LogD (pH = 7.4): 1.8560306
• Log P: 1.856032
• Molar Refractivity: 96.8605 cm^3
• Polarizability: 35.072124 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -3.51
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4