1-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 686054
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)27-11-10-22-16-4-5-18-17(12-16)19(24-25(18)3)20(26)23-13-15-6-8-21-9-7-15/h6-9,14,16,22H,4-5,10-13H2,1-3H3,(H,23,26)
• InChIKey: XLISWZBKTXDFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-isopropoxyethyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2-isopropoxyethyl)amino]-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9382548
• LogD (pH = 7.4): -0.43014985
• Log P: 1.2498087
• Molar Refractivity: 116.8464 cm^3
• Polarizability: 40.18668 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -4.34
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7