N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase ID: 825073
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1[nH]c2c(c1CNC(=O)C(c1cc(F)ccc1)N(C)C)CCCCC2
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1n[nH]c2c1CCCCC2)N(C)C
• InChI: InChI=1S/C19H25FN4O/c1-24(2)18(13-7-6-8-14(20)11-13)19(25)21-12-17-15-9-4-3-5-10-16(15)22-23-17/h6-8,11,18H,3-5,9-10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: QGHQVHXERJPRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5167755
• LogD (pH = 7.4): 2.8145938
• Log P: 2.9350631
• Molar Refractivity: 97.2584 cm^3
• Polarizability: 36.648342 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -4.63
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5