5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 616343
• Molecular Formular: C24H36N4O
• Molecular Mass: 396.56884
• Monoisotopic Mass: 396.28891179
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1C2CC3CC1CC(C2)C3)C(=O)N(C)C
• InChI: InChI=1S/C24H36N4O/c1-4-7-28-22-6-5-19(13-20(22)23(26-28)24(29)27(2)3)25-14-21-17-9-15-8-16(11-17)12-18(21)10-15/h4,15-19,21,25H,1,5-14H2,2-3H3
• InChIKey: SAQUOXDSIDZPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(adamantan-2-ylmethyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2-adamantylmethyl)amino]-1-allyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08033856
• LogD (pH = 7.4): 0.662344
• Log P: 3.3064342
• Molar Refractivity: 128.5742 cm^3
• Polarizability: 45.02165 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -5.33
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6