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

• ChemBase ID: 422344
• Molecular Formular: C29H32N6O2
• Molecular Mass: 496.60338
• Monoisotopic Mass: 496.25867429
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)C)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H32N6O2/c1-21-26(28(36)30-15-18-34-16-12-23(13-17-34)22-7-4-3-5-8-22)20-32-35(21)29-31-14-11-27(33-29)24-9-6-10-25(19-24)37-2/h3-11,14,19-20,23H,12-13,15-18H2,1-2H3,(H,30,36)
• InChIKey: LPCSUIMOKHUUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-(4-phenyl-1-piperidinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573478
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7382183
• LogD (pH = 7.4): 3.5071516
• Log P: 4.2534556
• Molar Refractivity: 146.1869 cm^3
• Polarizability: 56.243774 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.67
• LOG S: -6.68
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7