3-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase ID: 857342
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)NC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccccc1)C)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H23N5O/c1-13-10-16(20-17(23)19-11-15-8-5-9-18-15)22(21-13)12-14-6-3-2-4-7-14/h2-4,6-7,10,15,18H,5,8-9,11-12H2,1H3,(H2,19,20,23)/t15-/m0/s1
• InChIKey: NIHPFQKGWFPZTN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290805
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6607374
• LogD (pH = 7.4): -1.3237866
• Log P: 1.5752422
• Molar Refractivity: 101.7908 cm^3
• Polarizability: 34.432224 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 5