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

• ChemBase ID: 527268
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCC2(Cn3nc(cc3C)C)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2ccc(cc2)Cn2nnnc2C)CC1)C
• InChI: InChI=1S/C20H25N7O/c1-14-10-15(2)27(23-14)13-20(8-9-20)12-21-19(28)18-6-4-17(5-7-18)11-26-16(3)22-24-25-26/h4-7,10H,8-9,11-13H2,1-3H3,(H,21,28)
• InChIKey: ZNRQWSHAVLTDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3999633
• LogD (pH = 7.4): 1.4029491
• Log P: 1.4029874
• Molar Refractivity: 131.1191 cm^3
• Polarizability: 39.766125 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.9
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7