3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(3R)-pyrrolidin-3-yl]urea

• ChemBase ID: 718887
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N[C@@H]1CCNC1
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CNCC1)C
• InChI: InChI=1S/C16H21N5O2/c1-11-9-15(19-16(22)18-12-7-8-17-10-12)21(20-11)13-3-5-14(23-2)6-4-13/h3-6,9,12,17H,7-8,10H2,1-2H3,(H2,18,19,22)/t12-/m1/s1
• InChIKey: BUVUTDYOMFBWRF-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(3R)-pyrrolidin-3-yl]urea
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1-[(3R)-pyrrolidin-3-yl]urea
• Synonyms: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(3R)-pyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997765
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3993478
• LogD (pH = 7.4): -1.9768262
• Log P: 0.83369356
• Molar Refractivity: 88.4551 cm^3
• Polarizability: 34.02237 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -3.1
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4