N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 555932
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(C(=O)NC(CCn2cncc2)c2ccccc2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)NC(c1ccccc1)CCn1cncc1)C
• InChI: InChI=1S/C18H21N5O/c1-14-16(12-22(2)21-14)18(24)20-17(15-6-4-3-5-7-15)8-10-23-11-9-19-13-23/h3-7,9,11-13,17H,8,10H2,1-2H3,(H,20,24)
• InChIKey: GLSKLXYERUIIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)-1-phenylpropyl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5817175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8249559
• LogD (pH = 7.4): 1.2892737
• Log P: 1.3579192
• Molar Refractivity: 104.6167 cm^3
• Polarizability: 35.022095 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.15
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6