1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 851209
• Molecular Formular: C17H21ClN6O2
• Molecular Mass: 376.84064
• Monoisotopic Mass: 376.14145162
• SMILES: n1nccn1CCCNC(=O)Nc1cc(C(=O)N2CCCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCCCn1ccnn1
• InChI: InChI=1S/C17H21ClN6O2/c18-14-5-4-13(16(25)23-8-1-2-9-23)12-15(14)21-17(26)19-6-3-10-24-11-7-20-22-24/h4-5,7,11-12H,1-3,6,8-10H2,(H2,19,21,26)
• InChIKey: APDGJTPUOQUDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(1,2,3-triazol-1-yl)propyl]urea
• Synonyms: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.034083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3175783
• LogD (pH = 7.4): 1.3175764
• Log P: 1.3175861
• Molar Refractivity: 111.9268 cm^3
• Polarizability: 36.997818 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.55
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6