N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 449168
• Molecular Formular: C22H26N6O3
• Molecular Mass: 422.48024
• Monoisotopic Mass: 422.20663872
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C22H26N6O3/c29-22(17-3-4-19-20(15-17)31-16-30-19)25-21-5-9-24-28(21)18-6-13-26(14-7-18)10-2-12-27-11-1-8-23-27/h1,3-5,8-9,11,15,18H,2,6-7,10,12-14,16H2,(H,25,29)
• InChIKey: LTBMDTLYMFVFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(2-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1123905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7379136
• LogD (pH = 7.4): -0.20803253
• Log P: 1.5218619
• Molar Refractivity: 138.824 cm^3
• Polarizability: 44.00976 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.2
• LOG S: -4.38
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 7