N-methyl-3-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 574518
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-3-5-17-16(12-19-21-17)18(24)22(2)13-14-6-8-15(9-7-14)23-11-4-10-20-23/h4,6-12H,3,5,13H2,1-2H3,(H,19,21)
• InChIKey: GNZSBEDYHOSOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-methyl-3-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: N-methyl-3-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6619816
• LogD (pH = 7.4): 2.662149
• Log P: 2.6621885
• Molar Refractivity: 95.4109 cm^3
• Polarizability: 35.767887 Å^3
• Polar Surface Area: 66.81 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: 2.15
• LOG S: -3.39
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6