1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea

• ChemBase ID: 780742
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O/c20-15-6-4-13(5-7-15)10-14-2-1-3-18(14)24-19(25)23-17-9-8-16(11-21)22-12-17/h4-9,12,14,18H,1-3,10H2,(H2,23,24,25)/t14-,18-/m0/s1
• InChIKey: HLJGNFALVWCXEP-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea
• IUPAC Traditional name: 1-(6-cyanopyridin-3-yl)-3-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]urea
• Synonyms: N-(6-cyanopyridin-3-yl)-N'-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.126319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5661082
• LogD (pH = 7.4): 3.5661023
• Log P: 3.5661101
• Molar Refractivity: 93.4843 cm^3
• Polarizability: 35.024837 Å^3
• Polar Surface Area: 77.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.95
• LOG S: -5.31
• Polar Surface Area: 77.81 Å^2
• Rotatable Bonds: 4