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

• ChemBase ID: 338059
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-17-5-3-9-24(14-17)11-8-21-20(27)18-12-16(22-23-18)13-25-10-7-15-4-1-2-6-19(15)25/h1-2,4,6-7,10,12,17,26H,3,5,8-9,11,13-14H2,(H,21,27)(H,22,23)
• InChIKey: XFMHITCPYZRVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.697384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.595112
• LogD (pH = 7.4): 1.0726187
• Log P: 1.2924973
• Molar Refractivity: 105.3444 cm^3
• Polarizability: 40.84052 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.37
• LOG S: -4.27
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 6