N-[1-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 453564
• Molecular Formular: C21H26N6O3
• Molecular Mass: 410.46954
• Monoisotopic Mass: 410.20663872
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N6O3/c1-3-26(14-17-11-22-25(2)13-17)21(29)16-27-15-18(12-23-27)24-20(28)9-10-30-19-7-5-4-6-8-19/h4-8,11-13,15H,3,9-10,14,16H2,1-2H3,(H,24,28)
• InChIKey: MGWVDCBKGFGSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({ethyl[(1-methylpyrazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0201688
• LogD (pH = 7.4): 1.0202477
• Log P: 1.0202665
• Molar Refractivity: 136.4507 cm^3
• Polarizability: 42.73628 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.49
• LOG S: -4.38
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9