4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide

• ChemBase ID: 623097
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-26-19-13-23(4)12-18(19)21-20(25)17-8-6-16(7-9-17)11-24-15(3)10-14(2)22-24/h6-10,18-19H,5,11-13H2,1-4H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: UFKKGYYKVABSMQ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0966215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29709044
• LogD (pH = 7.4): 1.3852599
• Log P: 1.807313
• Molar Refractivity: 114.4729 cm^3
• Polarizability: 39.22563 Å^3
• Polar Surface Area: 59.39 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: 1.38
• LOG S: -2.98
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6