3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 493093
• Molecular Formular: C22H24N8O
• Molecular Mass: 416.47896
• Monoisotopic Mass: 416.20730743
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC1c3c(n(nc3)c3ncccc3)CCC1)C)ncn2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C22H24N8O/c1-14-16(15(2)29-22(27-14)24-13-26-29)9-10-21(31)28-18-6-5-7-19-17(18)12-25-30(19)20-8-3-4-11-23-20/h3-4,8,11-13,18H,5-7,9-10H2,1-2H3,(H,28,31)
• InChIKey: ZBHQMXNJHLALFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.904215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9823803
• LogD (pH = 7.4): 1.9824963
• Log P: 1.9824978
• Molar Refractivity: 129.3178 cm^3
• Polarizability: 43.45588 Å^3
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.82
• LOG S: -5.32
• Polar Surface Area: 102.89 Å^2
• Rotatable Bonds: 5