N,N-dimethyl-4-{4-[5-(3-methylbutanamido)-1H-pyrazol-1-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase ID: 426444
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)N(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(=O)N(C)C)C
• InChI: InChI=1S/C19H31N5O3/c1-14(2)13-17(25)21-16-7-10-20-24(16)15-8-11-23(12-9-15)19(27)6-5-18(26)22(3)4/h7,10,14-15H,5-6,8-9,11-13H2,1-4H3,(H,21,25)
• InChIKey: YGIXWVOKQXCDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{4-[5-(3-methylbutanamido)-1H-pyrazol-1-yl]piperidin-1-yl}-4-oxobutanamide
• IUPAC Traditional name: N,N-dimethyl-4-{4-[5-(3-methylbutanamido)pyrazol-1-yl]piperidin-1-yl}-4-oxobutanamide
• Synonyms: N,N-dimethyl-4-(4-{5-[(3-methylbutanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12087116
• LogD (pH = 7.4): -0.120797664
• Log P: -0.12079641
• Molar Refractivity: 115.0854 cm^3
• Polarizability: 39.52934 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.95
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6