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

• ChemBase ID: 665295
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)13-24(3)16-5-6-18-17(11-16)19(23-25(18)4)20(26)22-12-15-7-9-21-10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,22,26)
• InChIKey: HHASFBLBNIFCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-[methyl(2-methylpropyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[isobutyl(methyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3816559
• LogD (pH = 7.4): -0.12961641
• Log P: 2.1507523
• Molar Refractivity: 115.6744 cm^3
• Polarizability: 39.48641 Å^3
• Polar Surface Area: 63.05 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: 2.01
• LOG S: -4.26
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5