3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 490907
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-26-12-6-10-21(26)19-15-20(25-24-19)22(28)23-18-9-5-13-27(16-18)14-11-17-7-3-2-4-8-17/h2-4,6-8,10,12,15,18H,5,9,11,13-14,16H2,1H3,(H,23,28)(H,24,25)
• InChIKey: PFPWVCBYCUAACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3825719
• LogD (pH = 7.4): 2.150135
• Log P: 2.8022377
• Molar Refractivity: 112.4931 cm^3
• Polarizability: 43.6135 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.53
• LOG S: -5.32
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6