N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 823572
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CCC(C(=O)N(Cc1n[nH]c(c1)C1CC1)C)n1cccn1
• InChI: InChI=1S/C15H21N5O/c1-3-14(20-8-4-7-16-20)15(21)19(2)10-12-9-13(18-17-12)11-5-6-11/h4,7-9,11,14H,3,5-6,10H2,1-2H3,(H,17,18)
• InChIKey: FQHNCOWAPAFPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3440193
• LogD (pH = 7.4): 1.3442421
• Log P: 1.344245
• Molar Refractivity: 91.8004 cm^3
• Polarizability: 30.521137 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.25
• LOG S: -2.36
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6