N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 617422
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H23N5O3/c1-25(11-14-9-16(23-21-14)13-7-8-13)20(26)17-10-15(22-24-17)12-28-19-6-4-3-5-18(19)27-2/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: PAJSEFXQSLTDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-[(2-methoxyphenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.080882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0237305
• LogD (pH = 7.4): 2.02298
• Log P: 2.0238638
• Molar Refractivity: 105.7826 cm^3
• Polarizability: 39.437115 Å^3
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -5.54
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 7