N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 578972
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C16H21N5O2/c1-20-6-3-7-21-13(11-20)8-14(19-21)16(23)18-10-15(22)12-4-2-5-17-9-12/h2,4-5,8-9,15,22H,3,6-7,10-11H2,1H3,(H,18,23)
• InChIKey: JZIGYZSDUSITSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-hydroxy-2-pyridin-3-ylethyl)-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.627642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.098666
• LogD (pH = 7.4): -0.6649036
• Log P: -0.512429
• Molar Refractivity: 98.2993 cm^3
• Polarizability: 32.915913 Å^3
• Polar Surface Area: 83.28 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: -1.14
• LOG S: -0.54
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4