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

• ChemBase ID: 410108
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: n1[nH]c2c(c1CNC(=O)CCN1CCN(c3cc(ccc3)C)CC1)CCC2
• Canonical SMILES: O=C(NCc1n[nH]c2c1CCC2)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-4-2-5-17(14-16)26-12-10-25(11-13-26)9-8-21(27)22-15-20-18-6-3-7-19(18)23-24-20/h2,4-5,14H,3,6-13,15H2,1H3,(H,22,27)(H,23,24)
• InChIKey: BDFCCCRVCPVDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.090557374
• LogD (pH = 7.4): 1.6807078
• Log P: 2.4554684
• Molar Refractivity: 109.7713 cm^3
• Polarizability: 41.009354 Å^3
• Polar Surface Area: 64.26 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: 2.32
• LOG S: -3.86
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 6