N-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide

• ChemBase ID: 577864
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c2c(cn1)C(NCc1ccc(NC(=O)C)cc1)CCC2)c1ncccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-15(27)25-17-10-8-16(9-11-17)13-23-19-5-4-6-20-18(19)14-24-26(20)21-7-2-3-12-22-21/h2-3,7-12,14,19,23H,4-6,13H2,1H3,(H,25,27)
• InChIKey: MVUBSRRBLTYOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1848546
• LogD (pH = 7.4): 1.4378769
• Log P: 2.7092683
• Molar Refractivity: 107.5132 cm^3
• Polarizability: 40.231747 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -4.38
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5