N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 758758
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c2c([nH]n1)CCN(C2)CC1Cc2c(OCC1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O2/c1-23(2)20(25)19-16-13-24(9-7-17(16)21-22-19)12-14-8-10-26-18-6-4-3-5-15(18)11-14/h3-6,14H,7-13H2,1-2H3,(H,21,22)
• InChIKey: LRHIZGKXTIVJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84443504
• LogD (pH = 7.4): 0.9281418
• Log P: 1.7104379
• Molar Refractivity: 103.2572 cm^3
• Polarizability: 38.576363 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.6
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3