3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 595498
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C[C@H](NC(=O)Nc2c(n3nccc3)cccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1n1cccn1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13(2)22-11-15(17(12-22)25-3)21-18(24)20-14-7-4-5-8-16(14)23-10-6-9-19-23/h4-10,13,15,17H,11-12H2,1-3H3,(H2,20,21,24)/t15-,17-/m0/s1
• InChIKey: MRPQNGACRVAUKA-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[2-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[2-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7720205
• LogD (pH = 7.4): 1.0020918
• Log P: 1.8799664
• Molar Refractivity: 98.4575 cm^3
• Polarizability: 37.80328 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.47
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5