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

• ChemBase ID: 725443
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1[nH]c2c(c1CNC(=O)c1cc(Cn3nccc3)ccc1)CCCCC2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O/c26-20(16-7-4-6-15(12-16)14-25-11-5-10-22-25)21-13-19-17-8-2-1-3-9-18(17)23-24-19/h4-7,10-12H,1-3,8-9,13-14H2,(H,21,26)(H,23,24)
• InChIKey: WLHJBPYORKUZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.641059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9707046
• LogD (pH = 7.4): 2.970938
• Log P: 2.9709408
• Molar Refractivity: 113.4416 cm^3
• Polarizability: 37.88401 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -4.19
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5