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

• ChemBase ID: 548298
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc(n2cnnc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H22N6O/c1-24(11-18-16-8-3-2-4-9-17(16)22-23-18)19(26)14-6-5-7-15(10-14)25-12-20-21-13-25/h5-7,10,12-13H,2-4,8-9,11H2,1H3,(H,22,23)
• InChIKey: RVWLSRROKOSMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8447489
• LogD (pH = 7.4): 1.8449935
• Log P: 1.8449966
• Molar Refractivity: 112.9869 cm^3
• Polarizability: 37.77117 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.18
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4