N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 554161
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)9-10-24-12-14(11-18(24)25)19(26)23(3)13-17-15-7-5-4-6-8-16(15)20-21-17/h14H,4-13H2,1-3H3,(H,20,21)
• InChIKey: LTKLHVYOUFRGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4019692
• LogD (pH = 7.4): -0.6465447
• Log P: 0.4528183
• Molar Refractivity: 102.7677 cm^3
• Polarizability: 38.94166 Å^3
• Polar Surface Area: 72.54 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: 0.76
• LOG S: -2.48
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6