N-{1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 505686
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-22(2,3)21(28)25-20-8-11-23-27(20)18-9-12-26(13-10-18)15-17-14-16-6-4-5-7-19(16)24-17/h4-8,11,14,18,24H,9-10,12-13,15H2,1-3H3,(H,25,28)
• InChIKey: WSCGOCUOFYPLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58223623
• LogD (pH = 7.4): 2.3541727
• Log P: 3.297686
• Molar Refractivity: 123.8078 cm^3
• Polarizability: 44.12268 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -5.4
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5