N-(adamantan-1-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 403261
• Molecular Formular: C25H38N4OS
• Molecular Mass: 442.66042
• Monoisotopic Mass: 442.27663286
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C25H38N4OS/c1-27(16-25-13-17-9-18(14-25)11-19(10-17)15-25)20-3-4-22-21(12-20)23(26-28(22)2)24(30)29-5-7-31-8-6-29/h17-20H,3-16H2,1-2H3
• InChIKey: DZYUDGXIQDNFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-N,1-dimethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(1-adamantylmethyl)-N,1-dimethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.005724134
• LogD (pH = 7.4): 1.1677692
• Log P: 3.410373
• Molar Refractivity: 139.9158 cm^3
• Polarizability: 49.35832 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -5.16
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4