N-[(3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 470196
• Molecular Formular: C17H30N4O3S
• Molecular Mass: 370.5101
• Monoisotopic Mass: 370.20386184
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)CCCn1nc(cc1C)C)C(C)C)C
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)C
• InChI: InChI=1S/C17H30N4O3S/c1-12(2)15-10-20(11-16(15)19-25(5,23)24)17(22)7-6-8-21-14(4)9-13(3)18-21/h9,12,15-16,19H,6-8,10-11H2,1-5H3/t15-,16+/m0/s1
• InChIKey: NCWURUFIODMFAP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.049052585
• LogD (pH = 7.4): 0.051697925
• Log P: 0.052118927
• Molar Refractivity: 108.9844 cm^3
• Polarizability: 38.59308 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.12
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6