3,5-dimethyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase ID: 604485
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)C2(N3CCCC3)CCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-15-13-16(2)23(20-15)17-7-12-21(14-17)18(24)19(8-3-4-9-19)22-10-5-6-11-22/h13,17H,3-12,14H2,1-2H3
• InChIKey: VPDUTGHCILFNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidin-3-yl}pyrazole
• Synonyms: 3,5-dimethyl-1-{1-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]pyrrolidin-3-yl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4078875
• LogD (pH = 7.4): 0.17861122
• Log P: 1.8059231
• Molar Refractivity: 106.9825 cm^3
• Polarizability: 36.98965 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -3.68
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3