N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 697048
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1n(c(c(c1C)CCC(=O)NCCNC(=O)c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-12-14(13(2)23(3)22-12)8-9-17(24)20-10-11-21-18(25)15-6-4-5-7-16(15)19/h4-7H,8-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: ZYLLBVHYUYCEGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: 2-chloro-N-(2-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7086494
• LogD (pH = 7.4): 1.7111377
• Log P: 1.7111697
• Molar Refractivity: 110.199 cm^3
• Polarizability: 37.181507 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.76
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7