N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 784458
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13(9-17-10-14(2)21-22-17)20-18(24)16-6-3-5-15(11-16)12-23-8-4-7-19-23/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: HVJCMDKPWJPHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7550099
• LogD (pH = 7.4): 1.7564403
• Log P: 1.7564585
• Molar Refractivity: 105.6023 cm^3
• Polarizability: 35.008305 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -2.7
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6