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

• ChemBase ID: 760535
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: C(=O)(N([C@H]1CN(CC1)Cc1ccccc1)C)Nc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(N([C@@H]1CCN(C1)Cc1ccccc1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H23N7O/c1-25(19-11-12-26(14-19)13-16-5-3-2-4-6-16)20(28)22-17-7-9-18(10-8-17)27-15-21-23-24-27/h2-10,15,19H,11-14H2,1H3,(H,22,28)/t19-/m1/s1
• InChIKey: FOXCHETZQQOJCY-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7715112
• LogD (pH = 7.4): 0.9888502
• Log P: 2.0535066
• Molar Refractivity: 111.5243 cm^3
• Polarizability: 41.26824 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.27
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5