N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 428791
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1n[nH]c3c1CCC3)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H21N7O/c1-10(2)15-7-13(20-17-18-9-19-24(15)17)16(25)23(3)8-14-11-5-4-6-12(11)21-22-14/h7,9-10H,4-6,8H2,1-3H3,(H,21,22)
• InChIKey: JQVGMEOTDMQILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7-isopropyl-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.865248
• LogD (pH = 7.4): 1.8653587
• Log P: 1.8653601
• Molar Refractivity: 106.9405 cm^3
• Polarizability: 34.57207 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.22
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4