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

• ChemBase ID: 679969
• Molecular Formular: C19H30N8O
• Molecular Mass: 386.4945
• Monoisotopic Mass: 386.25425762
• SMILES: c1(n(nnn1)CCCC(=O)NCc1n[nH]c2c1CCC2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H30N8O/c1-14-7-10-26(11-8-14)13-18-23-24-25-27(18)9-3-6-19(28)20-12-17-15-4-2-5-16(15)21-22-17/h14H,2-13H2,1H3,(H,20,28)(H,21,22)
• InChIKey: HLWYENNERGYSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844432
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.62905365
• LogD (pH = 7.4): 0.6819256
• Log P: 0.80695903
• Molar Refractivity: 121.0433 cm^3
• Polarizability: 40.568043 Å^3
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -3.0
• Polar Surface Area: 104.62 Å^2
• Rotatable Bonds: 8