N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 711400
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n[nH]c3c2CCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-12-10-13(2)24(23-12)15-8-6-14(7-9-15)19(25)20-11-18-16-4-3-5-17(16)21-22-18/h6-10H,3-5,11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: RHDYCZORXOXLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.344793
• LogD (pH = 7.4): 2.3462024
• Log P: 2.3462205
• Molar Refractivity: 98.8265 cm^3
• Polarizability: 36.639378 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -3.86
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4