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

• ChemBase ID: 459816
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccncc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccncc1)CC2)C)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-27(16-18-6-4-3-5-7-18)23(29)22-20-14-19(8-9-21(20)28(2)26-22)25-15-17-10-12-24-13-11-17/h3-7,10-13,19,25H,8-9,14-16H2,1-2H3
• InChIKey: FEBRRULAFSTQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6211789
• LogD (pH = 7.4): 0.75075054
• Log P: 2.4715505
• Molar Refractivity: 126.1448 cm^3
• Polarizability: 43.55557 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -4.38
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6