2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 765286
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)NCC1CN(Cc2occc2)CC1
• Canonical SMILES: O=C(Cn1cc(c(n1)C)Cl)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H21ClN4O2/c1-12-15(17)10-21(19-12)11-16(22)18-7-13-4-5-20(8-13)9-14-3-2-6-23-14/h2-3,6,10,13H,4-5,7-9,11H2,1H3,(H,18,22)
• InChIKey: IEEYPTHNQITXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9556972
• LogD (pH = 7.4): -0.20047523
• Log P: 0.9003522
• Molar Refractivity: 99.734 cm^3
• Polarizability: 34.04038 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.91
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6