N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

• ChemBase ID: 573603
• Molecular Formular: C20H28FN5O
• Molecular Mass: 373.4676232
• Monoisotopic Mass: 373.22778876
• SMILES: n1(ncc(c1)CN(C(=O)CCN(C1CN(CC1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H28FN5O/c1-23-10-8-19(15-23)24(2)11-9-20(27)25(3)13-16-12-22-26(14-16)18-6-4-17(21)5-7-18/h4-7,12,14,19H,8-11,13,15H2,1-3H3
• InChIKey: GPGQEQXASFLJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• IUPAC Traditional name: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• Synonyms: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~3~-dimethyl-N~3~-(1-methyl-3-pyrrolidinyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.255475
• LogD (pH = 7.4): -0.8055627
• Log P: 1.465415
• Molar Refractivity: 106.1641 cm^3
• Polarizability: 40.840893 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.04
• LOG S: -2.81
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7