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

• ChemBase ID: 547563
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2(CC2)CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2ccc(cc2)c2nnn(n2)C)CC1
• InChI: InChI=1S/C19H27N7O/c1-24-9-11-26(12-10-24)14-19(7-8-19)13-20-18(27)16-5-3-15(4-6-16)17-21-23-25(2)22-17/h3-6H,7-14H2,1-2H3,(H,20,27)
• InChIKey: OXGJOHBLBVRDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1315577
• LogD (pH = 7.4): 0.65970266
• Log P: 1.6485909
• Molar Refractivity: 128.503 cm^3
• Polarizability: 40.26655 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -3.47
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6