N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 332130
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-6-7-20-12(4)13(8-17-20)16(21)19-9-14(11(2)3)15(10-19)18-24(5,22)23/h8,11,14-15,18H,6-7,9-10H2,1-5H3/t14-,15+/m0/s1
• InChIKey: VLKZBQHBHMYRPM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.453956
• LogD (pH = 7.4): 0.4536194
• Log P: 0.45400476
• Molar Refractivity: 105.3827 cm^3
• Polarizability: 36.557053 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.34
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5