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

• ChemBase ID: 559505
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1occc1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccco1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-7-24-18-6-5-15(21-14-16-4-3-10-26-16)13-17(18)19(22-24)20(25)23-8-11-27-12-9-23/h3-4,10,15,21H,2,5-9,11-14H2,1H3
• InChIKey: BSVPVGXQDIQNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2-furylmethyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33694693
• LogD (pH = 7.4): 1.3907019
• Log P: 2.2654855
• Molar Refractivity: 120.7127 cm^3
• Polarizability: 41.439117 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: 1.81
• LOG S: -4.58
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4