1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane

• ChemBase ID: 745836
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N6O2/c1-29-11-4-12-30(14-13-29)24(32)19-16-27-31(23(19)17-7-8-17)25-26-10-9-20(28-25)22-15-18-5-2-3-6-21(18)33-22/h2-3,5-6,9-10,15-17H,4,7-8,11-14H2,1H3
• InChIKey: FKEHTXKVHFZGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• Synonyms: 1-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5453367
• LogD (pH = 7.4): 2.2588038
• Log P: 2.7549427
• Molar Refractivity: 126.6432 cm^3
• Polarizability: 49.708378 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.25
• LOG S: -4.43
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4