3,5-dimethyl-1-({4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole

• ChemBase ID: 700932
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C(Cn3nccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-16-13-17(2)26(23-16)14-18-6-8-19(9-7-18)21(27)25-12-3-5-20(25)15-24-11-4-10-22-24/h4,6-11,13,20H,3,5,12,14-15H2,1-2H3
• InChIKey: LDQHUGWESHJCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-({4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-({4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl}methyl)pyrazole
• Synonyms: 3,5-dimethyl-1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}benzyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4467485
• LogD (pH = 7.4): 2.4496117
• Log P: 2.4496484
• Molar Refractivity: 128.3906 cm^3
• Polarizability: 39.725266 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.88
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5