1-ethyl-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 649071
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(nn(c1CCC(C2)N1CCc2n(c(nn2)C(C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCn2c(CC1)nnc2C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N6O2/c1-4-25-15-6-5-13(11-14(15)17(22-25)19(26)27)23-8-7-16-20-21-18(12(2)3)24(16)10-9-23/h12-13H,4-11H2,1-3H3,(H,26,27)
• InChIKey: LBZPWGSFWQGBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.386345
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0179275
• LogD (pH = 7.4): -1.0806237
• Log P: -1.0178726
• Molar Refractivity: 115.884 cm^3
• Polarizability: 38.583908 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4