N-(1-benzylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 761121
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-20-24(27(35)31-22-13-16-33(17-14-22)19-21-8-4-3-5-9-21)18-30-34(20)28-29-15-12-25(32-28)23-10-6-7-11-26(23)36-2/h3-12,15,18,22H,13-14,16-17,19H2,1-2H3,(H,31,35)
• InChIKey: JZXWXAZUFMJTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.78808546
• LogD (pH = 7.4): 2.527087
• Log P: 3.7149014
• Molar Refractivity: 141.4459 cm^3
• Polarizability: 54.47921 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.92
• LOG S: -5.74
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6