N-{1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 518052
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C24H29N5O2/c1-14-12-15(2)21-19(13-14)16(3)22(27-21)24(31)28-10-7-18(8-11-28)29-20(6-9-25-29)26-23(30)17-4-5-17/h6,9,12-13,17-18,27H,4-5,7-8,10-11H2,1-3H3,(H,26,30)
• InChIKey: VOJGHGKUXFZXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-(1-{1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1747313
• LogD (pH = 7.4): 3.1748042
• Log P: 3.1748056
• Molar Refractivity: 132.9573 cm^3
• Polarizability: 46.37741 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -7.95
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4