N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-N-methyl-2-oxoacetamide

• ChemBase ID: 573433
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(C(=O)N(Cc1n[nH]c2c1CCCCC2)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H19N3O3/c1-19(16(21)15(20)14-8-5-9-22-14)10-13-11-6-3-2-4-7-12(11)17-18-13/h5,8-9H,2-4,6-7,10H2,1H3,(H,17,18)
• InChIKey: APNVAFAJQPGBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9620773
• LogD (pH = 7.4): 1.9621878
• Log P: 1.9621892
• Molar Refractivity: 82.1547 cm^3
• Polarizability: 30.590227 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -3.29
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4