3,5-dimethyl-1-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase ID: 823002
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c[nH]nc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H17N5O/c1-9-5-10(2)18(16-9)12-3-4-17(8-12)13(19)11-6-14-15-7-11/h5-7,12H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: UDBAWTHNNIYKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]pyrazole
• Synonyms: 3,5-dimethyl-1-[1-(1H-pyrazol-4-ylcarbonyl)pyrrolidin-3-yl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08133412
• LogD (pH = 7.4): 0.08294207
• Log P: 0.08413652
• Molar Refractivity: 83.9174 cm^3
• Polarizability: 26.571007 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.07
• LOG S: -2.34
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2