N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 379705
• Molecular Formular: C20H28ClN3O
• Molecular Mass: 361.90882
• Monoisotopic Mass: 361.19209021
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(Cl)ccc1)C(CC)C)C)C
• Canonical SMILES: CCC(N(C(=O)CCc1c(C)nn(c1C)C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H28ClN3O/c1-6-14(2)24(13-17-8-7-9-18(21)12-17)20(25)11-10-19-15(3)22-23(5)16(19)4/h7-9,12,14H,6,10-11,13H2,1-5H3
• InChIKey: MSMWHNMSMBBRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-(sec-butyl)-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-(sec-butyl)-N-(3-chlorobenzyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.076667
• LogD (pH = 7.4): 4.079155
• Log P: 4.079187
• Molar Refractivity: 115.3356 cm^3
• Polarizability: 39.812046 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.47
• LOG S: -4.8
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7