N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 858017
• Molecular Formular: C17H16N6OS
• Molecular Mass: 352.41354
• Monoisotopic Mass: 352.11063016
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N6OS/c1-22-7-3-4-16(22)14-9-15(19-18-14)17(24)23(2)10-11-5-6-12-13(8-11)21-25-20-12/h3-9H,10H2,1-2H3,(H,18,19)
• InChIKey: HDMCEEOUHBCMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6200914
• LogD (pH = 7.4): 2.615403
• Log P: 2.6201625
• Molar Refractivity: 97.8869 cm^3
• Polarizability: 38.122963 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.56
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4