1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 402961
• Molecular Formular: C20H34N4OS
• Molecular Mass: 378.57516
• Monoisotopic Mass: 378.24533273
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCSC)C(=O)N(C)C
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H34N4OS/c1-23(2)20(25)19-17-13-16(21-11-12-26-3)9-10-18(17)24(22-19)14-15-7-5-4-6-8-15/h15-16,21H,4-14H2,1-3H3
• InChIKey: DBOYXEWOHQVBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N,N-dimethyl-5-{[2-(methylthio)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0019698655
• LogD (pH = 7.4): 1.2014481
• Log P: 3.146929
• Molar Refractivity: 121.9474 cm^3
• Polarizability: 42.334194 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -5.09
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6