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

• ChemBase ID: 351925
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N5O2S/c1-14-22-15(13-29-14)11-24(2)16-7-8-19-18(10-16)20(23-26(19)4)21(27)25(3)12-17-6-5-9-28-17/h5-6,9,13,16H,7-8,10-12H2,1-4H3
• InChIKey: BGOIAPNQMYLWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.1142 cm^3
• Polarizability: 42.734184 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12179734
• LogD (pH = 7.4): 1.7055165
• Log P: 1.9958467

供应商提供(Chembridge)

• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -3.57