4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 336286
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(CN(C(=O)c2n[nH]cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C16H24N4O2/c1-11(2)14-10-19(16(22)13-5-7-17-18-13)8-6-15(21)20(14)9-12-3-4-12/h5,7,11-12,14H,3-4,6,8-10H2,1-2H3,(H,17,18)
• InChIKey: FJYIBRKALNPDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-3-isopropyl-1-(1H-pyrazole-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-3-isopropyl-1-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.313378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2297916
• LogD (pH = 7.4): 1.2292747
• Log P: 1.2298007
• Molar Refractivity: 84.0322 cm^3
• Polarizability: 31.858925 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.1
• LOG S: -2.65
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4