{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 701856
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H29N5O/c1-4-8-23-14(2)16(12-20-23)13-22-9-5-15(6-10-22)17(24)18-19-7-11-21(18)3/h7,11-12,15,17,24H,4-6,8-10,13H2,1-3H3
• InChIKey: FBKXEDNVLHPTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: {1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl){1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328709
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4665492
• LogD (pH = 7.4): 0.55523515
• Log P: 1.3148565
• Molar Refractivity: 108.0051 cm^3
• Polarizability: 36.813717 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -1.46
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6