N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 660823
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1[nH]cc(c1)CCCC(=O)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H30N4O/c23-18(9-5-6-14-12-19-20-13-14)22-17-11-10-16(17)21-15-7-3-1-2-4-8-15/h12-13,15-17,21H,1-11H2,(H,19,20)(H,22,23)/t16-,17+/m1/s1
• InChIKey: WNDUNTIANDFOKH-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5942168
• LogD (pH = 7.4): 0.09502397
• Log P: 2.6258163
• Molar Refractivity: 92.1949 cm^3
• Polarizability: 36.03469 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.95
• LOG S: -3.19
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7