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

• ChemBase ID: 494475
• Molecular Formular: C22H27N5OS
• Molecular Mass: 409.54768
• Monoisotopic Mass: 409.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ncsc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1cscn1
• InChI: InChI=1S/C22H27N5OS/c1-25(13-17-14-29-15-23-17)18-9-10-20-19(11-18)21(24-27(20)3)22(28)26(2)12-16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3
• InChIKey: BVYBCZAYWQVIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0986859
• LogD (pH = 7.4): 2.5952742
• Log P: 2.8125355
• Molar Refractivity: 128.2826 cm^3
• Polarizability: 44.073753 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -3.8
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6