5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 768200
• Molecular Formular: C17H20ClN5
• Molecular Mass: 329.8272
• Monoisotopic Mass: 329.14072335
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C17H20ClN5/c1-11-14-8-13(18)2-3-15(14)21-16(11)9-23-6-4-12(5-7-23)17-19-10-20-22-17/h2-3,8,10,12,21H,4-7,9H2,1H3,(H,19,20,22)
• InChIKey: ZRPNPRGZYBWNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: 5-chloro-3-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.982561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5784096
• LogD (pH = 7.4): 1.1396517
• Log P: 2.364717
• Molar Refractivity: 94.8186 cm^3
• Polarizability: 36.45203 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -2.7
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 3