N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 780292
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(c1n(cnn1)CCCOC)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C17H23N7O2/c1-11-8-15-20-14(9-12(2)24(15)22-11)17(25)19-13(3)16-21-18-10-23(16)6-5-7-26-4/h8-10,13H,5-7H2,1-4H3,(H,19,25)
• InChIKey: PWESUSWEYGAZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03208808
• LogD (pH = 7.4): -0.031790648
• Log P: -0.031786777
• Molar Refractivity: 109.528 cm^3
• Polarizability: 36.00976 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -3.26
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 7