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

• ChemBase ID: 513712
• Molecular Formular: C23H27FN6O
• Molecular Mass: 422.4984832
• Monoisotopic Mass: 422.22303773
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C23H27FN6O/c1-16(2)21-18(22(31)29-12-6-11-28(3)13-14-29)15-26-30(21)23-25-10-9-20(27-23)17-7-4-5-8-19(17)24/h4-5,7-10,15-16H,6,11-14H2,1-3H3
• InChIKey: NMUPGXUEDYGFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}-4-methyl-1,4-diazepane
• Synonyms: 1-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0709708
• LogD (pH = 7.4): 2.7849023
• Log P: 3.2822459
• Molar Refractivity: 119.9432 cm^3
• Polarizability: 45.693745 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.95
• LOG S: -3.45
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3