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

• ChemBase ID: 732563
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ncsc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1ncsc1
• InChI: InChI=1S/C20H25N5O2S/c1-23(10-14-12-28-13-21-14)15-6-7-18-17(9-15)19(22-25(18)3)20(26)24(2)11-16-5-4-8-27-16/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3
• InChIKey: BCEOPBKLGGDZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-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): 0.1589543
• LogD (pH = 7.4): 1.6555297
• Log P: 1.872782
• Molar Refractivity: 120.6735 cm^3
• Polarizability: 40.97939 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: 1.31
• LOG S: -2.93
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 6