1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 573504
• Molecular Formular: C25H20N6O2
• Molecular Mass: 436.4653
• Monoisotopic Mass: 436.16477391
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)C1CC1)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C25H20N6O2/c32-24(28-14-18-6-3-4-11-26-18)19-15-29-31(23(19)16-8-9-16)25-27-12-10-20(30-25)22-13-17-5-1-2-7-21(17)33-22/h1-7,10-13,15-16H,8-9,14H2,(H,28,32)
• InChIKey: IRBCZVHIDVXPJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1944833
• LogD (pH = 7.4): 3.212228
• Log P: 3.2124598
• Molar Refractivity: 122.7645 cm^3
• Polarizability: 48.394817 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.98
• LOG S: -7.24
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 6