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

• ChemBase ID: 787617
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]nc2c1CCCC2)CCc1ccccn1
• InChI: InChI=1S/C22H26N6O/c1-28(14-11-17-8-4-5-12-23-17)21-16(7-6-13-24-21)15-25-22(29)20-18-9-2-3-10-19(18)26-27-20/h4-8,12-13H,2-3,9-11,14-15H2,1H3,(H,25,29)(H,26,27)
• InChIKey: RORFIBBGDOIZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.423752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6675516
• LogD (pH = 7.4): 2.6020565
• Log P: 2.632505
• Molar Refractivity: 114.4871 cm^3
• Polarizability: 42.27477 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -5.5
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 7