N-benzyl-N,1-dimethyl-5-{[2-(pyridin-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 385737
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ncccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1ccccn1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-28(17-18-8-4-3-5-9-18)24(30)23-21-16-20(11-12-22(21)29(2)27-23)26-15-13-19-10-6-7-14-25-19/h3-10,14,20,26H,11-13,15-17H2,1-2H3
• InChIKey: NSDATQSKQRYVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-2-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-2-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-N,1-dimethyl-5-{[2-(2-pyridinyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40037867
• LogD (pH = 7.4): 0.6724357
• Log P: 2.790035
• Molar Refractivity: 130.322 cm^3
• Polarizability: 45.32483 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -5.05
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7