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

• ChemBase ID: 686103
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCNC(=O)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCNC(=O)C)CC2)CC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-14(26)22-10-11-23-16-8-9-18-17(12-16)19(20(27)21-2)24-25(18)13-15-6-4-3-5-7-15/h15-16,23H,3-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: CYNDFJDDRVDEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155824
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8757133
• LogD (pH = 7.4): -0.3898467
• Log P: 1.1527466
• Molar Refractivity: 117.3184 cm^3
• Polarizability: 40.498653 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.69
• LOG S: -3.61
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7