methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 783006
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2c(n[nH]c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O2/c1-12-5-3-7-15-16(12)22-18(21-15)13-6-4-8-24(10-13)11-14-9-20-23-17(14)19(25)26-2/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: ZNCLMYUKSHSGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2854592
• LogD (pH = 7.4): 2.3030543
• Log P: 2.7565079
• Molar Refractivity: 99.976 cm^3
• Polarizability: 39.0066 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -2.45
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 5