N-{1-[1-(cyclopropylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 331869
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(ncc1)C1CCN(CC2CC2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H26N4O2/c1-26-18-5-3-2-4-17(18)20(25)22-19-8-11-21-24(19)16-9-12-23(13-10-16)14-15-6-7-15/h2-5,8,11,15-16H,6-7,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: NBJLQCIDWBYYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1311498
• LogD (pH = 7.4): 0.21503282
• Log P: 2.231994
• Molar Refractivity: 113.6045 cm^3
• Polarizability: 38.828518 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -4.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5