N-({7-[2-(4-chloro-2-methylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 359956
• Molecular Formular: C20H24ClN5O3
• Molecular Mass: 417.88926
• Monoisotopic Mass: 417.15676733
• SMILES: n12c(nnc1CCN(C(=O)COc1c(cc(cc1)Cl)C)CC2)CNC(=O)C1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCn2c(CC1)nnc2CNC(=O)C1CC1
• InChI: InChI=1S/C20H24ClN5O3/c1-13-10-15(21)4-5-16(13)29-12-19(27)25-7-6-17-23-24-18(26(17)9-8-25)11-22-20(28)14-2-3-14/h4-5,10,14H,2-3,6-9,11-12H2,1H3,(H,22,28)
• InChIKey: RKCLKXSXZIDPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(4-chloro-2-methylphenoxy)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({7-[2-(4-chloro-2-methylphenoxy)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-({7-[2-(4-chloro-2-methylphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8568369
• LogD (pH = 7.4): 0.85689116
• Log P: 0.8568929
• Molar Refractivity: 109.4485 cm^3
• Polarizability: 41.460014 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -4.19
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6