N-{1-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase ID: 501847
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H26N6O/c25-18(14-3-1-2-4-14)21-17-6-10-20-24(17)16-7-11-23(12-8-16)13-15-5-9-19-22-15/h5-6,9-10,14,16H,1-4,7-8,11-13H2,(H,19,22)(H,21,25)
• InChIKey: CAKNIERDNFWIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC Traditional name: N-{2-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• Synonyms: N-{1-[1-(1H-pyrazol-3-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.370279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.109736025
• LogD (pH = 7.4): 1.3439319
• Log P: 1.533976
• Molar Refractivity: 108.9078 cm^3
• Polarizability: 36.831173 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -3.96
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5