3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 816431
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(nnnc1)c1ccc(NC(=O)NCCN2CC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c28-20(23-18-6-8-19(9-7-18)27-15-22-24-25-27)21-11-13-26-12-10-17(14-26)16-4-2-1-3-5-16/h1-9,15,17H,10-14H2,(H2,21,23,28)
• InChIKey: XHKNFQZVVMFWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8359313
• LogD (pH = 7.4): 0.9103935
• Log P: 2.06173
• Molar Refractivity: 111.556 cm^3
• Polarizability: 41.19291 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.18
• LOG S: -3.81
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 6