N-[1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide

• ChemBase ID: 455774
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Cn1ncc(c1)NC(=O)c1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14-9-16(3)26(24-14)11-15(2)22-19(27)13-25-12-18(10-21-25)23-20(28)17-7-5-4-6-8-17/h4-10,12,15H,11,13H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: MBHHEPAURXQRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]carbamoyl}methyl)-1H-pyrazol-4-yl]benzamide
• IUPAC Traditional name: N-[1-({[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl}methyl)pyrazol-4-yl]benzamide
• Synonyms: N-[1-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3618159
• LogD (pH = 7.4): 1.3647572
• Log P: 1.3647949
• Molar Refractivity: 130.4508 cm^3
• Polarizability: 40.102863 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.7
• LOG S: -4.96
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7