N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 569516
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19-6-8-22-11-18(19)12-23-15)13-24-21(27)17-5-2-4-16(10-17)14-26-9-3-7-25-26/h2-5,7,9-10,12,22H,6,8,11,13-14H2,1H3,(H,24,27)
• InChIKey: AATPIGXVAZMKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8460455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5926629
• LogD (pH = 7.4): -0.06029867
• Log P: 1.4363035
• Molar Refractivity: 117.1539 cm^3
• Polarizability: 39.857426 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -1.1
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5