3-(4-chloro-1H-pyrazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

• ChemBase ID: 689647
• Molecular Formular: C12H19ClN4O
• Molecular Mass: 270.75846
• Monoisotopic Mass: 270.12473893
• SMILES: n1n(cc(c1)Cl)CCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H19ClN4O/c1-16-4-2-10(8-16)6-14-12(18)3-5-17-9-11(13)7-15-17/h7,9-10H,2-6,8H2,1H3,(H,14,18)
• InChIKey: AZDBMTSSIKLFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.005769
• LogD (pH = 7.4): -1.4382589
• Log P: 0.22127499
• Molar Refractivity: 82.8384 cm^3
• Polarizability: 27.648079 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -1.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5