2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 487331
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)Nc1cn(nc1)C)CC1CC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H29N5O2/c1-13(2)16-11-22(7-6-18(25)23(16)9-14-4-5-14)12-17(24)20-15-8-19-21(3)10-15/h8,10,13-14,16H,4-7,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: FLZREAFVQZBZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.116183914
• LogD (pH = 7.4): 0.76089746
• Log P: 0.79884285
• Molar Refractivity: 109.0404 cm^3
• Polarizability: 37.17281 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.31
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6