N-benzyl-N,1-dimethyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 592261
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nocc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1nocc1
• InChI: InChI=1S/C22H27N5O2/c1-25(15-17-11-12-29-24-17)18-9-10-20-19(13-18)21(23-27(20)3)22(28)26(2)14-16-7-5-4-6-8-16/h4-8,11-12,18H,9-10,13-15H2,1-3H3
• InChIKey: PECVLXPISUUUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N,1-dimethyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N,1-dimethyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-5-[(3-isoxazolylmethyl)(methyl)amino]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7049936
• LogD (pH = 7.4): 2.2575395
• Log P: 2.5182881
• Molar Refractivity: 124.5162 cm^3
• Polarizability: 42.284096 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.31
• LOG S: -3.29
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6