(3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 839067
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)11-7-18(8-13(11)17(4)5)14(19)12-6-10(3)15-16-12/h6,9,11,13H,7-8H2,1-5H3,(H,15,16)/t11-,13+/m0/s1
• InChIKey: UERKZLGCFUWGNR-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.913316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4288766
• LogD (pH = 7.4): -0.86939263
• Log P: 0.41144666
• Molar Refractivity: 77.2379 cm^3
• Polarizability: 29.111513 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.19
• LOG S: -2.28
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3