3-(1-methyl-1H-pyrrol-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 688841
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H24N6O/c1-25-11-3-5-19(25)17-12-18(24-23-17)20(27)26(16-6-9-21-10-7-16)14-15-4-2-8-22-13-15/h2-5,8,11-13,16,21H,6-7,9-10,14H2,1H3,(H,23,24)
• InChIKey: DUZTWJSWWYJRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-4-piperidinyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.258354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3880317
• LogD (pH = 7.4): -1.6093637
• Log P: -0.08104052
• Molar Refractivity: 105.404 cm^3
• Polarizability: 40.930447 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: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -1.76
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5