N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 841126
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1CN(Cc2c(F)cncc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1CCN(C1)Cc1ccncc1F
• InChI: InChI=1S/C18H22FN5O/c19-15-9-20-6-4-13(15)11-24-7-5-12(10-24)8-21-18(25)17-14-2-1-3-16(14)22-23-17/h4,6,9,12H,1-3,5,7-8,10-11H2,(H,21,25)(H,22,23)
• InChIKey: BXUXPFJUWWOTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-({1-[(3-fluoropyridin-4-yl)methyl]pyrrolidin-3-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8359229
• LogD (pH = 7.4): 0.83575016
• Log P: 1.2432733
• Molar Refractivity: 94.5026 cm^3
• Polarizability: 34.858196 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5