N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 588174
• Molecular Formular: C17H29ClN4O2
• Molecular Mass: 356.89076
• Monoisotopic Mass: 356.19790387
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C17H29ClN4O2/c1-5-14-13(17(18)21(4)20-14)9-22-8-12(11(2)3)15(10-22)19-16(24)6-7-23/h11-12,15,23H,5-10H2,1-4H3,(H,19,24)/t12-,15+/m1/s1
• InChIKey: TWVYTABURMVBSJ-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-{(3R*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-3-hydroxypropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.57

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.823977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0444249
• LogD (pH = 7.4): 0.64766973
• Log P: 1.0942047
• Molar Refractivity: 107.4562 cm^3
• Polarizability: 37.317482 Å^3
• Polar Surface Area: 70.39 Å^2