N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

• ChemBase ID: 480371
• Molecular Formular: C20H28FN5O2
• Molecular Mass: 389.4670232
• Monoisotopic Mass: 389.22270338
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)OC)F)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C20H28FN5O2/c1-4-14(2)20(27)22-12-19-24-23-18-7-8-25(9-10-26(18)19)13-15-11-16(28-3)5-6-17(15)21/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: ZCMNUEOMTLUZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• IUPAC Traditional name: N-({7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• Synonyms: N-{[7-(2-fluoro-5-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.910983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6369177
• LogD (pH = 7.4): 1.0875348
• Log P: 1.6134273
• Molar Refractivity: 107.0646 cm^3
• Polarizability: 40.169888 Å^3
• Polar Surface Area: 72.28 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: 0.97
• LOG S: -2.87
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5