5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine

• ChemBase ID: 488022
• Molecular Formular: C19H21ClN6
• Molecular Mass: 368.86324
• Monoisotopic Mass: 368.15162238
• SMILES: c1(n[nH]c2c1CCCCC2)CN(c1nc(c2ccc(cc2)Cl)cnn1)C
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H21ClN6/c1-26(12-18-15-5-3-2-4-6-16(15)23-24-18)19-22-17(11-21-25-19)13-7-9-14(20)10-8-13/h7-11H,2-6,12H2,1H3,(H,23,24)
• InChIKey: VTRAECGKVUDBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1,2,4-triazin-3-amine
• Synonyms: 5-(4-chlorophenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2647552
• LogD (pH = 7.4): 4.264959
• Log P: 4.2649612
• Molar Refractivity: 106.4217 cm^3
• Polarizability: 40.01507 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -5.47
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4