2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzamide

• ChemBase ID: 380413
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-3-10-22-12-14(13(2)21-22)11-19-8-9-20-17(23)15-6-4-5-7-16(15)18/h3-7,12,19H,1,8-11H2,2H3,(H,20,23)
• InChIKey: ZVAVHQYEPMYITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]benzamide
• Synonyms: N-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43635502
• LogD (pH = 7.4): 1.2623469
• Log P: 2.3021567
• Molar Refractivity: 104.8325 cm^3
• Polarizability: 35.537594 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.15
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8