N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 481786
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)C(C)(C)C)C[C@@H]([C@H](C1)NC(=O)CCCc1c[nH]nc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C(C)(C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)18(25)23-11-15(14-7-8-14)16(12-23)22-17(24)6-4-5-13-9-20-21-10-13/h9-10,14-16H,4-8,11-12H2,1-3H3,(H,20,21)(H,22,24)/t15-,16+/m1/s1
• InChIKey: ICJCHWIMIMEUTF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.9613668
• LogD (pH = 7.4): 1.9615096
• Log P: 1.9615115
• Molar Refractivity: 97.297 cm^3
• Polarizability: 37.569065 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.296117
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.37
• LOG S: -2.9
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3