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

• ChemBase ID: 701603
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-7-24-18-6-5-15(21-14-16-4-3-12-27-16)13-17(18)19(22-24)20(25)23-8-10-26-11-9-23/h3-4,12,15,21H,2,5-11,13-14H2,1H3
• InChIKey: HNFYBVWFNQPQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52641183
• LogD (pH = 7.4): 0.8998168
• Log P: 2.538461
• Molar Refractivity: 118.9261 cm^3
• Polarizability: 40.869053 Å^3
• Polar Surface Area: 59.39 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: 2.0
• LOG S: -4.21
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4