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

• ChemBase ID: 493092
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCCN(C2)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCCn2c(C1)cc(n2)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)22-20(26)6-5-16-11-18-14-24(9-4-10-25(18)23-16)13-17-12-19(27-3)7-8-21-17/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3,(H,22,26)
• InChIKey: AIIBUIJEKPQZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75875384
• LogD (pH = 7.4): 0.5981621
• Log P: 0.72788924
• Molar Refractivity: 116.0458 cm^3
• Polarizability: 40.526157 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.27
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7