N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 613088
• Molecular Formular: C15H24ClN5O2
• Molecular Mass: 341.83636
• Monoisotopic Mass: 341.16185271
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1nn(c(c1Cl)C)C)CC(=O)N
• InChI: InChI=1S/C15H24ClN5O2/c1-4-5-10-6-21(8-12(17)22)7-11(10)18-15(23)14-13(16)9(2)20(3)19-14/h10-11H,4-8H2,1-3H3,(H2,17,22)(H,18,23)/t10-,11-/m0/s1
• InChIKey: NSLYGBJOAFGBBY-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58229345
• LogD (pH = 7.4): 0.5868988
• Log P: 0.6712265
• Molar Refractivity: 100.6299 cm^3
• Polarizability: 34.075794 Å^3
• Polar Surface Area: 93.25 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: -0.03
• LOG S: -2.98
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6