4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 737213
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1ccc(C(=O)N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H21N5O3S/c1-11-8-14(20-19-11)9-18-25(23,24)15-4-2-12(3-5-15)16(22)21-7-6-13(17)10-21/h2-5,8,13,18H,6-7,9-10,17H2,1H3,(H,19,20)
• InChIKey: VWWAGEBTNJSYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-aminopyrrolidine-1-carbonyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide
• Synonyms: 4-[(3-amino-1-pyrrolidinyl)carbonyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4109776
• LogD (pH = 7.4): -2.3672962
• Log P: -0.82288104
• Molar Refractivity: 95.4283 cm^3
• Polarizability: 36.656715 Å^3
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -2.48
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 4