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

• ChemBase ID: 577413
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccccn1)CC1CCCO1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-17-12-19(23(3)22-17)20(25)24(14-18-8-6-10-26-18)13-16-7-4-5-9-21-16/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3
• InChIKey: OWDYJBVYRZYKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1717
• LogD (pH = 7.4): 2.1892264
• Log P: 2.1894548
• Molar Refractivity: 112.2669 cm^3
• Polarizability: 38.733303 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -2.53
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7