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

• ChemBase ID: 706381
• Molecular Formular: C28H30N6OS
• Molecular Mass: 498.6424
• Monoisotopic Mass: 498.22018061
• SMILES: n1(c(c(C(=O)NC2CN(Cc3ccccc3)CCC2)cn1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H30N6OS/c1-19-15-29-28(32-25(19)24-10-6-14-36-24)34-26(21-11-12-21)23(16-30-34)27(35)31-22-9-5-13-33(18-22)17-20-7-3-2-4-8-20/h2-4,6-8,10,14-16,21-22H,5,9,11-13,17-18H2,1H3,(H,31,35)
• InChIKey: FOPIKYIOQXRADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-3-yl)-5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-3-yl)-5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-3-piperidinyl)-5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6659026
• LogD (pH = 7.4): 4.4173465
• Log P: 5.0443144
• Molar Refractivity: 143.8864 cm^3
• Polarizability: 55.331345 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.78
• LOG S: -7.15
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7