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

• ChemBase ID: 771369
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N5O/c1-23(13-18-16-7-3-8-17(16)21-22-18)19(25)15-6-2-5-14(11-15)12-24-10-4-9-20-24/h2,4-6,9-11H,3,7-8,12-13H2,1H3,(H,21,22)
• InChIKey: WJLQEOYOALPFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.305245
• LogD (pH = 7.4): 2.3054767
• Log P: 2.3054795
• Molar Refractivity: 109.1363 cm^3
• Polarizability: 36.043846 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.49
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5