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

• ChemBase ID: 823215
• Molecular Formular: C22H37N5OS
• Molecular Mass: 419.62708
• Monoisotopic Mass: 419.27188183
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CCN(CC)CC)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H37N5OS/c1-5-10-27-20-9-8-18(24(4)11-12-25(6-2)7-3)17-19(20)21(23-27)22(28)26-13-15-29-16-14-26/h5,18H,1,6-17H2,2-4H3
• InChIKey: HFTSFTQWSMUMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-N-methyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-N-methyl-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[1-allyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N',N'-diethyl-N-methyl-1,2-ethanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.197596
• LogD (pH = 7.4): 0.14527039
• Log P: 2.4479935
• Molar Refractivity: 136.4103 cm^3
• Polarizability: 47.3847 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -2.86
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 6