benzyl 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)pyrrolidine-1-carboxylate

• ChemBase ID: 316214
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(ncc(c1)NC(=O)NC1CN(C(=O)OCc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(c1)C(C)C)NC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-14(2)24-12-17(10-20-24)22-18(25)21-16-8-9-23(11-16)19(26)27-13-15-6-4-3-5-7-15/h3-7,10,12,14,16H,8-9,11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: LOVSVFIZCZLNDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-({[1-(propan-2-yl)-1H-pyrazol-4-yl]carbamoyl}amino)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-{[(1-isopropylpyrazol-4-yl)carbamoyl]amino}pyrrolidine-1-carboxylate
• Synonyms: benzyl 3-({[(1-isopropyl-1H-pyrazol-4-yl)amino]carbonyl}amino)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.393637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8398154
• LogD (pH = 7.4): 1.8397926
• Log P: 1.8398347
• Molar Refractivity: 113.6583 cm^3
• Polarizability: 38.599773 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.56
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6