N-(propan-2-yl)-2-(3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase ID: 377168
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(cc(c2c1cccc2)CN1C(Cn2nccc2)CCC1)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cc(c2c1cccc2)CN1CCCC1Cn1cccn1)C
• InChI: InChI=1S/C22H29N5O/c1-17(2)24-22(28)16-26-14-18(20-8-3-4-9-21(20)26)13-25-11-5-7-19(25)15-27-12-6-10-23-27/h3-4,6,8-10,12,14,17,19H,5,7,11,13,15-16H2,1-2H3,(H,24,28)
• InChIKey: OFUYNEPRFZKMNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-(3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(3-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}indol-1-yl)acetamide
• Synonyms: N-isopropyl-2-(3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7635572
• LogD (pH = 7.4): 0.5807921
• Log P: 2.6003258
• Molar Refractivity: 122.7584 cm^3
• Polarizability: 44.131462 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.46
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 7