N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 464406
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCC2(CC2)CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2ccccc2c2nnn[nH]2)CC1
• InChI: InChI=1S/C18H25N7O/c1-24-8-10-25(11-9-24)13-18(6-7-18)12-19-17(26)15-5-3-2-4-14(15)16-20-22-23-21-16/h2-5H,6-13H2,1H3,(H,19,26)(H,20,21,22,23)
• InChIKey: RMWORNCPXMAXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1454377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2658705
• LogD (pH = 7.4): -1.1866337
• Log P: -1.2514861
• Molar Refractivity: 113.287 cm^3
• Polarizability: 38.515476 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.73
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6