5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 843304
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1c(OC)ccc2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O2/c1-5-14-29-22-12-11-18(15-20(22)24(27-29)25(30)28(2)3)26-16-21-19-9-7-6-8-17(19)10-13-23(21)31-4/h5-10,13,18,26H,1,11-12,14-16H2,2-4H3
• InChIKey: HEUFCNPZRHQEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2-methoxynaphthalen-1-yl)methyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-5-{[(2-methoxy-1-naphthyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43102854
• LogD (pH = 7.4): 1.7908552
• Log P: 3.527805
• Molar Refractivity: 135.7652 cm^3
• Polarizability: 48.42295 Å^3
• Polar Surface Area: 59.39 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: 2.54
• LOG S: -5.29
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6