(2S,4R)-4-amino-N-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 861960
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)n[nH]c2c1CCCC2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H25N5O2/c1-9(2)18-15(22)13-7-10(17)8-21(13)16(23)14-11-5-3-4-6-12(11)19-20-14/h9-10,13H,3-8,17H2,1-2H3,(H,18,22)(H,19,20)/t10-,13+/m1/s1
• InChIKey: WOGBNELQLACBFY-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87066
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7307446
• LogD (pH = 7.4): -1.5286567
• Log P: 0.2088945
• Molar Refractivity: 87.9915 cm^3
• Polarizability: 33.23571 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.28
• LOG S: -1.75
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3