N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 597645
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-10-15(2)26(24-14)11-17-4-6-19(7-5-17)22(28)23-21-13-25(16(3)27)12-20(21)18-8-9-18/h4-7,10,18,20-21H,8-9,11-13H2,1-3H3,(H,23,28)/t20-,21+/m1/s1
• InChIKey: PWWNGQLHGKXWQW-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4689847
• LogD (pH = 7.4): 1.4717181
• Log P: 1.471753
• Molar Refractivity: 119.911 cm^3
• Polarizability: 41.174397 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.52
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5