N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 765212
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2n[nH]c(c2)Cn2ccc3c2cccc3)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O4S/c22-16-10-26(24,25)9-14(16)18-17(23)13-7-12(19-20-13)8-21-6-5-11-3-1-2-4-15(11)21/h1-7,14,16,22H,8-10H2,(H,18,23)(H,19,20)/t14-,16-/m1/s1
• InChIKey: QWMYMXUQMGPVPV-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.66395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20599599
• LogD (pH = 7.4): -0.22815317
• Log P: -0.20570228
• Molar Refractivity: 95.0563 cm^3
• Polarizability: 38.00125 Å^3
• Polar Surface Area: 117.08 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: -1.24
• LOG S: -2.18
• Polar Surface Area: 117.08 Å^2
• Rotatable Bonds: 4