2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 625041
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1c(cc(n2nnnc2)cc1)O)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H19N7O2/c1-23(9-15-12-4-2-3-5-14(12)19-20-15)17(26)13-7-6-11(8-16(13)25)24-10-18-21-22-24/h6-8,10,25H,2-5,9H2,1H3,(H,19,20)
• InChIKey: OSPKLTSLZNPYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.998239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9800955
• LogD (pH = 7.4): 1.8847045
• Log P: 1.9815742
• Molar Refractivity: 99.1371 cm^3
• Polarizability: 35.709137 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.87
• LOG S: -1.94
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4