3-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 744061
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CCC(=O)N)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H29N5O/c1-16-13-17(2)26(23-16)11-6-10-24(3)14-18-15-25(12-9-21(22)27)20-8-5-4-7-19(18)20/h4-5,7-8,13,15H,6,9-12,14H2,1-3H3,(H2,22,27)
• InChIKey: RNIAJBBYBZFTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-(3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.612854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6413933
• LogD (pH = 7.4): -0.41672403
• Log P: 1.7656063
• Molar Refractivity: 120.7891 cm^3
• Polarizability: 42.85944 Å^3
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -4.03
• Polar Surface Area: 69.08 Å^2
• Rotatable Bonds: 9