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

• ChemBase ID: 435360
• Molecular Formular: C18H23ClN4OS2
• Molecular Mass: 410.98442
• Monoisotopic Mass: 410.10018106
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H23ClN4OS2/c1-22-15-4-2-12(20-11-13-3-5-16(19)26-13)10-14(15)17(21-22)18(24)23-6-8-25-9-7-23/h3,5,12,20H,2,4,6-11H2,1H3
• InChIKey: BDASWKJSQIVACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-methyl-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): 0.07010051
• LogD (pH = 7.4): 1.6576526
• Log P: 3.0088305
• Molar Refractivity: 119.9038 cm^3
• Polarizability: 41.5067 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -5.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4