N-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 574818
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C22H26N4O3/c27-21(15-5-6-15)24-20-7-10-23-26(20)18-8-11-25(12-9-18)22(28)17-13-16-3-1-2-4-19(16)29-14-17/h1-4,7,10,15,17-18H,5-6,8-9,11-14H2,(H,24,27)
• InChIKey: NOOCXZMXYMKZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6635591
• LogD (pH = 7.4): 1.663632
• Log P: 1.6636333
• Molar Refractivity: 120.0732 cm^3
• Polarizability: 41.585 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -5.42
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4