5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 330012
• Molecular Formular: C14H13ClN6O2
• Molecular Mass: 332.74502
• Monoisotopic Mass: 332.07885137
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1Cl)N)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H13ClN6O2/c1-21(14(23)11-10(15)12(16)20-19-11)6-9-17-8-5-3-2-4-7(8)13(22)18-9/h2-5H,6H2,1H3,(H3,16,19,20)(H,17,18,22)
• InChIKey: DPKHCZFWLNGXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.558019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30011183
• LogD (pH = 7.4): 0.29776838
• Log P: 0.30045182
• Molar Refractivity: 87.8345 cm^3
• Polarizability: 31.100122 Å^3
• Polar Surface Area: 116.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -2.04
• Polar Surface Area: 120.76 Å^2
• Rotatable Bonds: 3