N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 678491
• Molecular Formular: C14H21ClN8O
• Molecular Mass: 352.82254
• Monoisotopic Mass: 352.15268501
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21ClN8O/c15-12-9-18-22(10-12)6-3-17-14(24)13-11-23(20-19-13)8-7-21-4-1-16-2-5-21/h9-11,16H,1-8H2,(H,17,24)
• InChIKey: QGDSAMYXAFRSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chloropyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3499472
• LogD (pH = 7.4): -2.027422
• Log P: -0.20326151
• Molar Refractivity: 113.4932 cm^3
• Polarizability: 34.482925 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.63
• LOG S: -2.54
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 7