N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 846392
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O3/c1-26-17-7-2-3-8-18(17)27-11-12-9-15(23-21-12)19(25)20-10-16-13-5-4-6-14(13)22-24-16/h2-3,7-9H,4-6,10-11H2,1H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: NMRYLXCESNVFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-methoxyphenoxy)methyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.106918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9484179
• LogD (pH = 7.4): 1.9403977
• Log P: 1.9486364
• Molar Refractivity: 101.4555 cm^3
• Polarizability: 37.52725 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.87
• LOG S: -5.42
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6