(2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide

• ChemBase ID: 752270
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)[C@@H](c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)[C@@H](c1ccccc1)O)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H23N3O2/c1-21(18(23)17(22)13-8-4-2-5-9-13)12-16-14-10-6-3-7-11-15(14)19-20-16/h2,4-5,8-9,17,22H,3,6-7,10-12H2,1H3,(H,19,20)/t17-/m1/s1
• InChIKey: FFYACAYIQRFNAD-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide
• IUPAC Traditional name: (2R)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-hydroxy-N-methyl-2-phenylacetamide
• Synonyms: (2R)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-hydroxy-N-methyl-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.450292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3071787
• LogD (pH = 7.4): 2.3072853
• Log P: 2.3072908
• Molar Refractivity: 90.2119 cm^3
• Polarizability: 34.237507 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -3.74
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4