3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide

• ChemBase ID: 605373
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nc(cc1C)C)C1CN(Cc2cc(C(=O)Nc3ccncc3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccc(c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-12-17(2)27(25-16)21-8-11-26(15-21)14-18-4-3-5-19(13-18)22(28)24-20-6-9-23-10-7-20/h3-7,9-10,12-13,21H,8,11,14-15H2,1-2H3,(H,23,24,28)
• InChIKey: LMXGJHRUUCZQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• IUPAC Traditional name: 3-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-(pyridin-4-yl)benzamide
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-N-pyridin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37619853
• LogD (pH = 7.4): 1.6761274
• Log P: 2.2975693
• Molar Refractivity: 123.2775 cm^3
• Polarizability: 41.88474 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5