5-(3-chlorophenyl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase ID: 708289
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c1(N2C(c3cc(OC)ccc3)CCC2)nc(c2cc(Cl)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)C1CCCN1c1nncc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN4O/c1-26-17-8-3-6-15(12-17)19-9-4-10-25(19)20-23-18(13-22-24-20)14-5-2-7-16(21)11-14/h2-3,5-8,11-13,19H,4,9-10H2,1H3
• InChIKey: IFQBMTBBNUMTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(3-chlorophenyl)-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(3-chlorophenyl)-3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.526209
• LogD (pH = 7.4): 4.5262814
• Log P: 4.5262823
• Molar Refractivity: 104.8162 cm^3
• Polarizability: 40.35872 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.94
• LOG S: -4.68
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3