4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

• ChemBase ID: 758658
• Molecular Formular: C18H29N9O
• Molecular Mass: 387.48256
• Monoisotopic Mass: 387.24950659
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n2c(nn1)CCC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C18H29N9O/c1-14-6-10-25(11-7-14)13-17-22-23-24-27(17)9-3-5-18(28)19-12-16-21-20-15-4-2-8-26(15)16/h14H,2-13H2,1H3,(H,19,28)
• InChIKey: AJXCHASXLTWJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.037616
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2187617
• LogD (pH = 7.4): -0.90752524
• Log P: -0.7824875
• Molar Refractivity: 119.6961 cm^3
• Polarizability: 39.72396 Å^3
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.42
• LOG S: -2.98
• Polar Surface Area: 106.65 Å^2
• Rotatable Bonds: 8