(3S)-1-(1-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase ID: 790938
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c(n[nH]c3)CC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H22N6O2/c1-23-17-3-2-12(8-16(17)21-19(23)25-6-4-14(26)11-25)18(27)24-7-5-15-13(10-24)9-20-22-15/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H,20,22)/t14-/m0/s1
• InChIKey: VELBMFABELVUPB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(1-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(1-methyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• Synonyms: (3S)-1-[1-methyl-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1H-benzimidazol-2-yl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.616017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77482396
• LogD (pH = 7.4): 0.9275559
• Log P: 0.9299352
• Molar Refractivity: 102.5296 cm^3
• Polarizability: 38.83081 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -2.56
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 2