3-[(3S)-1-benzylpyrrolidin-3-yl]-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 756138
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N[C@@H]2CN(Cc3ccccc3)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnn(n1)C)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-26-24-19(23-25-26)16-8-5-9-17(12-16)21-20(28)22-18-10-11-27(14-18)13-15-6-3-2-4-7-15/h2-9,12,18H,10-11,13-14H2,1H3,(H2,21,22,28)/t18-/m0/s1
• InChIKey: IPPIJHVMKDYIPH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-1-benzylpyrrolidin-3-yl]-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3S)-1-benzylpyrrolidin-3-yl]-1-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-N'-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50068396
• LogD (pH = 7.4): 2.2917511
• Log P: 3.1703591
• Molar Refractivity: 132.2709 cm^3
• Polarizability: 41.19039 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.94
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5