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

• ChemBase ID: 780982
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(F)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1cccc(c1)CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H27FN4O2/c1-27(15-19-7-4-12-30-19)23(29)22-20-14-18(8-9-21(20)28(2)26-22)25-11-10-16-5-3-6-17(24)13-16/h3-7,12-13,18,25H,8-11,14-15H2,1-2H3
• InChIKey: QVKRHFPGDZTBJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.021698799
• LogD (pH = 7.4): 0.86972785
• Log P: 3.1808326
• Molar Refractivity: 125.664 cm^3
• Polarizability: 42.763557 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -5.03
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7