4-{[(3S)-3-aminopyrrolidin-1-yl]sulfonyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 341778
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1C[C@H](CC1)N)c1ccc(C(=O)NCc2cn(nc2)C)cc1
• Canonical SMILES: N[C@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H21N5O3S/c1-20-10-12(9-19-20)8-18-16(22)13-2-4-15(5-3-13)25(23,24)21-7-6-14(17)11-21/h2-5,9-10,14H,6-8,11,17H2,1H3,(H,18,22)/t14-/m0/s1
• InChIKey: VEBRORXCXVRNQO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S)-3-aminopyrrolidin-1-yl]sulfonyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-[(3S)-3-aminopyrrolidin-1-ylsulfonyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 4-{[(3S)-3-amino-1-pyrrolidinyl]sulfonyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5668755
• LogD (pH = 7.4): -2.5140514
• Log P: -0.5955037
• Molar Refractivity: 106.0168 cm^3
• Polarizability: 36.65424 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -3.08
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4