N,N,3-trimethyl-4-({[(1-propyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzamide

• ChemBase ID: 861821
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(c1cc(c(NC(=O)NCc2cn(nc2)CCC)cc1)C)N(C)C
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-5-8-23-12-14(11-20-23)10-19-18(25)21-16-7-6-15(9-13(16)2)17(24)22(3)4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H2,19,21,25)
• InChIKey: SKWIWMKSNJGZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-({[(1-propyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N,N,3-trimethyl-4-({[(1-propylpyrazol-4-yl)methyl]carbamoyl}amino)benzamide
• Synonyms: N,N,3-trimethyl-4-[({[(1-propyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9440888
• LogD (pH = 7.4): 1.9441622
• Log P: 1.944164
• Molar Refractivity: 111.196 cm^3
• Polarizability: 36.479046 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -2.57
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6