N-(2-hydroxyethyl)-3-{5-[1-(propan-2-yl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 384690
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)23-11-6-18(7-12-23)24-9-3-10-25-19(15-24)14-17(22-25)4-5-20(27)21-8-13-26/h14,16,18,26H,3-13,15H2,1-2H3,(H,21,27)
• InChIKey: XXMFWJBDKHECRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-{5-[1-(propan-2-yl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-[5-(1-isopropylpiperidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-[5-(1-isopropyl-4-piperidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.328149
• LogD (pH = 7.4): -2.614959
• Log P: -0.36600798
• Molar Refractivity: 119.3925 cm^3
• Polarizability: 41.784405 Å^3
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -3.16
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 7