3-methyl-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase ID: 415359
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2c(cco2)C)CC1)C(C)C
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)22-12-16(9-20-22)11-21-6-4-15(10-21)8-19-18(23)17-14(3)5-7-24-17/h5,7,9,12-13,15H,4,6,8,10-11H2,1-3H3,(H,19,23)
• InChIKey: LXLYMSSJZQTVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylfuran-2-carboxamide
• Synonyms: N-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9013322
• LogD (pH = 7.4): 0.86896724
• Log P: 1.6313413
• Molar Refractivity: 105.7179 cm^3
• Polarizability: 35.49572 Å^3
• Polar Surface Area: 63.3 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: 1.27
• LOG S: -2.69
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6