3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 564336
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCC2CN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H25N7O2/c1-13-20-21-22-24(13)16-5-3-4-15(10-16)19-17(25)18-11-14-6-7-23(12-14)8-9-26-2/h3-5,10,14H,6-9,11-12H2,1-2H3,(H2,18,19,25)
• InChIKey: WZDWTKPIJDSLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.47
• LOG S: -2.22
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 102.4828 cm^3
• Polarizability: 37.837017 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.306689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8546605
• LogD (pH = 7.4): -1.2219388
• Log P: 0.29899523