1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopropan-1-amine

• ChemBase ID: 418634
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: N1(C(=O)C2(CC2)N)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c20-19(8-9-19)18(24)23-10-4-7-15(13-23)17-16(12-21-22-17)11-14-5-2-1-3-6-14/h1-3,5-6,12,15H,4,7-11,13,20H2,(H,21,22)
• InChIKey: QQSGWHHXXMOPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]cyclopropan-1-amine
• Synonyms: (1-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}cyclopropyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84316564
• LogD (pH = 7.4): 0.81702185
• Log P: 1.737417
• Molar Refractivity: 94.9359 cm^3
• Polarizability: 36.34341 Å^3
• Polar Surface Area: 75.01 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: 1.48
• LOG S: -2.83
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4