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

• ChemBase ID: 842590
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCSC)C(=O)N(Cc1occc1)C
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C19H28N4O2S/c1-22(13-15-6-4-10-25-15)19(24)18-16-12-14(20-9-5-11-26-3)7-8-17(16)23(2)21-18/h4,6,10,14,20H,5,7-9,11-13H2,1-3H3
• InChIKey: QETHADNEZRTGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1641436
• LogD (pH = 7.4): -0.22838819
• Log P: 2.0332327
• Molar Refractivity: 117.9173 cm^3
• Polarizability: 40.32242 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -4.26
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7