[(2S)-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 753987
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H20N4O2/c23-12-15-5-3-8-22(15)18(24)16-10-14(19-20-16)11-21-9-7-13-4-1-2-6-17(13)21/h1-2,4,6-7,9-10,15,23H,3,5,8,11-12H2,(H,19,20)/t15-/m0/s1
• InChIKey: JRWPYHHLIPBKQQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-2-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.545379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.703606
• LogD (pH = 7.4): 1.700627
• Log P: 1.7036474
• Molar Refractivity: 92.222 cm^3
• Polarizability: 35.62938 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -4.55
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 4