N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 500210
• Molecular Formular: C17H23ClN8O
• Molecular Mass: 390.87052
• Monoisotopic Mass: 390.16833508
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN8O/c1-11(2)24(3)9-15-20-22-23-26(15)10-16(27)19-8-13-17-12(18)6-5-7-14(17)25(4)21-13/h5-7,11H,8-10H2,1-4H3,(H,19,27)
• InChIKey: SJABMORSTLXIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.711326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.16289954
• LogD (pH = 7.4): 0.83874476
• Log P: 0.8921023
• Molar Refractivity: 127.5015 cm^3
• Polarizability: 40.426228 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -3.11
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 7