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

• ChemBase ID: 358335
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1occc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-2-9-24-18-8-7-15(21-14-16-6-5-12-26-16)13-17(18)19(22-24)20(25)23-10-3-4-11-23/h5-6,12,15,21H,2-4,7-11,13-14H2,1H3
• InChIKey: MCOIAOGVGWJAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-furylmethyl)-1-propyl-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): -0.29231754
• LogD (pH = 7.4): 1.4353302
• Log P: 2.3101242
• Molar Refractivity: 112.8936 cm^3
• Polarizability: 38.37337 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: 1.54
• LOG S: -4.26
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4