5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole

• ChemBase ID: 418430
• Molecular Formular: C16H19ClN6O
• Molecular Mass: 346.81466
• Monoisotopic Mass: 346.13088694
• SMILES: N1C(C(=O)N2CCN(Cc3nnc[nH]3)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CC(N2)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H19ClN6O/c17-12-1-2-13-11(7-12)8-14(20-13)16(24)23-5-3-22(4-6-23)9-15-18-10-19-21-15/h1-2,7,10,14,20H,3-6,8-9H2,(H,18,19,21)
• InChIKey: KLJRLUUCOJIGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-chloro-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]-2,3-dihydro-1H-indole
• Synonyms: 5-chloro-2-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}indoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.612865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.070391595
• LogD (pH = 7.4): -0.01744728
• Log P: -0.0138562955
• Molar Refractivity: 94.9724 cm^3
• Polarizability: 34.90416 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.81
• LOG S: -2.42
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3