1-(2-cyclopropylacetyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 708951
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C(=O)CC2CC2)CC(C(=O)O)CN(CC1)CCc1c[nH]nc1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)CC1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C16H24N4O3/c21-15(7-12-1-2-12)20-6-5-19(10-14(11-20)16(22)23)4-3-13-8-17-18-9-13/h8-9,12,14H,1-7,10-11H2,(H,17,18)(H,22,23)
• InChIKey: WPSNODHQIFAWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropylacetyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(2-cyclopropylacetyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(cyclopropylacetyl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4000793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5039196
• LogD (pH = 7.4): -2.551686
• Log P: -2.5034597
• Molar Refractivity: 86.1796 cm^3
• Polarizability: 32.838955 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -3.09
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6