5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 683008
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-11-12(8-23(2)22-11)7-19-18(24)15-5-13(20-21-15)9-25-14-3-4-16-17(6-14)27-10-26-16/h3-6,8H,7,9-10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IRPKJOFWUDVOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108553
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1305228
• LogD (pH = 7.4): 1.1231209
• Log P: 1.1313363
• Molar Refractivity: 108.1762 cm^3
• Polarizability: 36.40049 Å^3
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.46
• LOG S: -4.83
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 6