3-(1-methyl-1H-pyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 317511
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O2/c1-24-10-4-8-19(24)17-12-18(23-22-17)20(26)25(14-16-7-5-11-27-16)13-15-6-2-3-9-21-15/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,23)
• InChIKey: VWRKOEUQJIRRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.339223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7411789
• LogD (pH = 7.4): 1.7538497
• Log P: 1.758922
• Molar Refractivity: 102.9801 cm^3
• Polarizability: 40.092323 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.42
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6