N-[(3S,4R)-4-(propan-2-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 374636
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-6-14-12(7-17-19-14)16(22)20-8-13(10(2)3)15(9-20)18-11(4)21/h7,10,13,15H,5-6,8-9H2,1-4H3,(H,17,19)(H,18,21)/t13-,15+/m0/s1
• InChIKey: BXZIUBKDPNETQT-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.463096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.032723
• LogD (pH = 7.4): 1.0328337
• Log P: 1.0328729
• Molar Refractivity: 85.9628 cm^3
• Polarizability: 32.495964 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.68
• LOG S: -2.02
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5