1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 708002
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)N(CCO)C)C(=O)N(C)C
• Canonical SMILES: OCCN(C1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-22(2)20(26)19-17-13-16(23(3)11-12-25)9-10-18(17)24(21-19)14-15-7-5-4-6-8-15/h15-16,25H,4-14H2,1-3H3
• InChIKey: ZWNGSUVQSXRJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9419994
• LogD (pH = 7.4): 0.77734226
• Log P: 2.0475059
• Molar Refractivity: 116.4085 cm^3
• Polarizability: 39.899017 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.42
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6