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

• ChemBase ID: 778137
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cnccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1cccnc1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-28(17-19-7-4-3-5-8-19)24(30)23-21-15-20(10-11-22(21)29(2)27-23)26-14-12-18-9-6-13-25-16-18/h3-9,13,16,20,26H,10-12,14-15,17H2,1-2H3
• InChIKey: ICWPBRCONOAZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-N,1-dimethyl-5-{[2-(3-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): -0.4412744
• LogD (pH = 7.4): 0.5096395
• Log P: 2.7602115
• Molar Refractivity: 130.8998 cm^3
• Polarizability: 45.324265 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: -4.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7