N-[2-(methylsulfanyl)ethyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 372616
• Molecular Formular: C19H30N4OS
• Molecular Mass: 362.5327
• Monoisotopic Mass: 362.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCSC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCSC)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N4OS/c1-3-10-23-17-8-7-15(20-9-13-25-2)14-16(17)18(21-23)19(24)22-11-5-4-6-12-22/h3,15,20H,1,4-14H2,2H3
• InChIKey: CDSLEGNKZCUTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-allyl-N-[2-(methylthio)ethyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.5342372
• LogD (pH = 7.4): 0.6707235
• Log P: 2.6142616
• Molar Refractivity: 117.5071 cm^3
• Polarizability: 40.330883 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.52
• LOG S: -4.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4