1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 354400
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cc(nn2CC)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C21H30N4O3/c1-5-17-14-24(13-16-12-18(27-4)7-8-20(16)28-17)10-9-22-21(26)19-11-15(3)23-25(19)6-2/h7-8,11-12,17H,5-6,9-10,13-14H2,1-4H3,(H,22,26)
• InChIKey: WSCOYEHQNNBVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6471842
• LogD (pH = 7.4): 1.9550184
• Log P: 2.078949
• Molar Refractivity: 120.686 cm^3
• Polarizability: 41.81952 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.62
• LOG S: -4.29
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4