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

• ChemBase ID: 543686
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1scc(n1)C
• InChI: InChI=1S/C21H27N5O2S/c1-14-13-29-19(22-14)12-24(2)15-7-8-18-17(10-15)20(23-26(18)4)21(27)25(3)11-16-6-5-9-28-16/h5-6,9,13,15H,7-8,10-12H2,1-4H3
• InChIKey: SHDBRXLGRIPMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08378682
• LogD (pH = 7.4): 1.5880361
• Log P: 1.9958467
• Molar Refractivity: 125.1142 cm^3
• Polarizability: 42.734386 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -3.55
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6