N,N-diethyl-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 716133
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CC
• InChI: InChI=1S/C21H27N5O/c1-3-24(4-2)18-10-12-26(15-18)21(27)19-13-17(22-23-19)14-25-11-9-16-7-5-6-8-20(16)25/h5-9,11,13,18H,3-4,10,12,14-15H2,1-2H3,(H,22,23)
• InChIKey: GATDLRRQEFWPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: N,N-diethyl-1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• Synonyms: N,N-diethyl-1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.777882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73523784
• LogD (pH = 7.4): 0.6529729
• Log P: 1.990843
• Molar Refractivity: 108.8014 cm^3
• Polarizability: 42.07669 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.22
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3