N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 465587
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(cno3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1ccc2c(c1)onc2
• InChI: InChI=1S/C17H19N5O2/c1-11-7-12(2)22(20-11)15-5-6-21(10-15)17(23)19-14-4-3-13-9-18-24-16(13)8-14/h3-4,7-9,15H,5-6,10H2,1-2H3,(H,19,23)
• InChIKey: XUAFVJJEXUXSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
• Synonyms: N-1,2-benzisoxazol-6-yl-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.797942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2141318
• LogD (pH = 7.4): 1.2168638
• Log P: 1.2169003
• Molar Refractivity: 102.461 cm^3
• Polarizability: 34.57324 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.67
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 2