N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 738370
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)14-25-19-8-7-16(22-13-17-6-5-11-27-17)12-18(19)20(23-25)21(26)24-9-3-4-10-24/h5-6,11,15-16,22H,3-4,7-10,12-14H2,1-2H3
• InChIKey: IEGUFUWEEIJNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-furylmethyl)-1-isobutyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07274997
• LogD (pH = 7.4): 1.8004093
• Log P: 2.675097
• Molar Refractivity: 117.3652 cm^3
• Polarizability: 40.21181 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -4.45
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5