(2S,4R)-4-amino-N-ethyl-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 608641
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2cc(n[nH]2)c2c(OC)cccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]nc(c1)c1ccccc1OC)N
• InChI: InChI=1S/C18H23N5O3/c1-3-20-17(24)15-8-11(19)10-23(15)18(25)14-9-13(21-22-14)12-6-4-5-7-16(12)26-2/h4-7,9,11,15H,3,8,10,19H2,1-2H3,(H,20,24)(H,21,22)/t11-,15+/m1/s1
• InChIKey: PEEPDBJNHICNAR-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[5-(2-methoxyphenyl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-ethyl-1-{[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.845236
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9517584
• LogD (pH = 7.4): -1.74775
• Log P: -0.614119
• Molar Refractivity: 97.5359 cm^3
• Polarizability: 38.347916 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.74
• LOG S: -1.63
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 5