N-ethyl-5-(1H-indol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 526027
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CCN1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-2-25(14-13-24-10-5-6-11-24)21(27)19-15-18(22-23-19)16-26-12-9-17-7-3-4-8-20(17)26/h3-4,7-9,12,15H,2,5-6,10-11,13-14,16H2,1H3,(H,22,23)
• InChIKey: GPGKRHAVGLICHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-(1H-indol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-(indol-1-ylmethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-5-(1H-indol-1-ylmethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.595026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05176388
• LogD (pH = 7.4): 1.7138009
• Log P: 2.5216517
• Molar Refractivity: 109.0272 cm^3
• Polarizability: 42.07669 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -3.98
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 6