7-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 706132
• Molecular Formular: C16H19ClN6
• Molecular Mass: 330.81526
• Monoisotopic Mass: 330.13597232
• SMILES: n12c(nnc1CCN(c1nc3c(c(c1)Cl)cc[nH]3)CC2)C(C)C
• Canonical SMILES: Clc1cc(nc2c1cc[nH]2)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H19ClN6/c1-10(2)16-21-20-13-4-6-22(7-8-23(13)16)14-9-12(17)11-3-5-18-15(11)19-14/h3,5,9-10H,4,6-8H2,1-2H3,(H,18,19)
• InChIKey: GXRNPDJZZGZYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-{4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8489342
• LogD (pH = 7.4): 2.902091
• Log P: 2.902812
• Molar Refractivity: 92.8669 cm^3
• Polarizability: 34.457508 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.81
• LOG S: -3.16
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2