N-(1-benzylpiperidin-4-yl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 552944
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-20-25(27(35)31-23-12-15-33(16-13-23)19-21-7-4-3-5-8-21)18-30-34(20)28-29-14-11-26(32-28)22-9-6-10-24(17-22)36-2/h3-11,14,17-18,23H,12-13,15-16,19H2,1-2H3,(H,31,35)
• InChIKey: IJRPPWAFEQSLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-[4-(3-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): 0.7880854
• LogD (pH = 7.4): 2.527087
• Log P: 3.7149014
• Molar Refractivity: 141.4459 cm^3
• Polarizability: 54.475433 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: 3.48
• LOG S: -5.76
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6