N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 623241
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C(=O)CCOC)C2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: COCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C17H27N5O4/c1-5-18-17(25)14-8-12(9-22(14)15(23)6-7-26-4)19-16(24)13-10-21(3)20-11(13)2/h10,12,14H,5-9H2,1-4H3,(H,18,25)(H,19,24)/t12-,14-/m0/s1
• InChIKey: ZDRRQTOMJUPFOS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methoxypropanoyl)pyrrolidin-3-yl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: (4S)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]amino}-N-ethyl-1-(3-methoxypropanoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6732409
• LogD (pH = 7.4): -1.6730968
• Log P: -1.6730946
• Molar Refractivity: 106.8351 cm^3
• Polarizability: 36.252193 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -2.16
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 7