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

• ChemBase ID: 569861
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/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: RAGPIKWMCXYXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-propyl-3-(1-pyrrolidinylcarbonyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09787437
• LogD (pH = 7.4): 1.5240815
• Log P: 3.1627588
• Molar Refractivity: 117.3926 cm^3
• Polarizability: 40.15835 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -5.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4