(2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 436299
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n12nc(cc1CNCCC2)CNC(=O)[C@H]1N(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H32N6O/c1-23-10-5-16(6-11-23)24-8-2-4-18(24)19(26)21-13-15-12-17-14-20-7-3-9-25(17)22-15/h12,16,18,20H,2-11,13-14H2,1H3,(H,21,26)/t18-/m0/s1
• InChIKey: MZBHANGBFJRCLH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(1-methylpiperidin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine-2-carboxamide
• Synonyms: 1-(1-methylpiperidin-4-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -7.976484
• LogD (pH = 7.4): -3.7630289
• Log P: -0.6699641
• Molar Refractivity: 114.5447 cm^3
• Polarizability: 40.11729 Å^3
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.27
• Polar Surface Area: 65.43 Å^2
• Rotatable Bonds: 4