N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 552553
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1[nH]nc(c1)CCC)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-4-8-15-11-16(22-21-15)17(23)20-13-19(12-18(19,2)3)14-9-6-5-7-10-14/h5-7,9-11H,4,8,12-13H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: XRYRHVJSHASWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.797728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4275222
• LogD (pH = 7.4): 3.4259765
• Log P: 3.4276702
• Molar Refractivity: 92.8762 cm^3
• Polarizability: 35.335148 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.43
• LOG S: -4.4
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6