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

• ChemBase ID: 553758
• Molecular Formular: C27H30N6O2
• Molecular Mass: 470.5661
• Monoisotopic Mass: 470.24302423
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C(C)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H30N6O2/c1-19(2)25-22(17-29-33(25)27-28-13-10-23(31-27)24-9-6-16-35-24)26(34)30-21-11-14-32(15-12-21)18-20-7-4-3-5-8-20/h3-10,13,16-17,19,21H,11-12,14-15,18H2,1-2H3,(H,30,34)
• InChIKey: UAWUWCWIVRWEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-[4-(furan-2-yl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-[4-(2-furyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.61509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8960548
• LogD (pH = 7.4): 2.63574
• Log P: 3.8203144
• Molar Refractivity: 136.3692 cm^3
• Polarizability: 52.510468 Å^3
• Polar Surface Area: 89.08 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: 3.46
• LOG S: -5.99
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6