N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 518339
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nn2c(c1)CN(Cc1ncc3c(c1)cc[nH]3)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)Cc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H22N6O2/c25-7-4-20-18(26)16-9-15-12-23(5-1-6-24(15)22-16)11-14-8-13-2-3-19-17(13)10-21-14/h2-3,8-10,19,25H,1,4-7,11-12H2,(H,20,26)
• InChIKey: ZTAXQRQAYGNGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903332
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0826337
• LogD (pH = 7.4): -0.41290963
• Log P: -0.3919622
• Molar Refractivity: 109.1934 cm^3
• Polarizability: 38.11472 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.19
• LOG S: -2.93
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5