N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide

• ChemBase ID: 739761
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N[C@@H]1C[C@H](N(C(=O)COC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)COC)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N5O4/c1-3-19-17(25)14-8-11(9-23(14)15(24)10-27-2)20-18(26)16-12-6-4-5-7-13(12)21-22-16/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,25)(H,20,26)(H,21,22)/t11-,14+/m1/s1
• InChIKey: AZWDBAWLKZPBGZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide
• Synonyms: N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-1H-indazole-3-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2229805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.76050586
• LogD (pH = 7.4): -0.7667456
• Log P: -0.76042545
• Molar Refractivity: 98.2839 cm^3
• Polarizability: 38.322273 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.62
• LOG S: -2.7
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6