3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 774647
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C1CC1)C1CCCc2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-21(17-8-4-6-12-5-2-3-7-14(12)17)18(22)16-11-15(19-20-16)13-9-10-13/h2-3,5,7,11,13,17H,4,6,8-10H2,1H3,(H,19,20)
• InChIKey: CPDFDJDYBYSXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.119739
• LogD (pH = 7.4): 3.1176493
• Log P: 3.1198559
• Molar Refractivity: 87.2798 cm^3
• Polarizability: 32.68195 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -3.22
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3