N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 428853
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-24(13-18-16-7-2-3-8-17(16)22-23-18)20(27)14-10-19(26)25(11-14)12-15-6-4-5-9-21-15/h4-6,9,14H,2-3,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: ZBXFIDQUCPWBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-oxo-1-(pyridin-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-methyl-5-oxo-1-(2-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56007946
• LogD (pH = 7.4): 0.57764876
• Log P: 0.5778777
• Molar Refractivity: 102.0811 cm^3
• Polarizability: 38.74592 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -2.1
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5