N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 736945
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: n1(c2c(cn1)C(NCc1c(cc3c(c1)OCO3)Cl)CCC2)c1ncccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C20H19ClN4O2/c21-15-9-19-18(26-12-27-19)8-13(15)10-23-16-4-3-5-17-14(16)11-24-25(17)20-6-1-2-7-22-20/h1-2,6-9,11,16,23H,3-5,10,12H2
• InChIKey: CQNWTJYEOOITMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3929468
• LogD (pH = 7.4): 3.1123993
• Log P: 3.698836
• Molar Refractivity: 103.2219 cm^3
• Polarizability: 39.695145 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -3.71
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 4