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

• ChemBase ID: 709832
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-27-14-7-5-6-13(10-14)19-16(11-22-25-19)20(26)21-12-18-15-8-3-2-4-9-17(15)23-24-18/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: BRWMFANGMPKTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.725652
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9980335
• LogD (pH = 7.4): 2.9961627
• Log P: 2.9981961
• Molar Refractivity: 104.8404 cm^3
• Polarizability: 40.00339 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.19
• LOG S: -4.59
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5