5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 449161
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-24-10-5-6-16(13-24)14-25(2)21(27)19-12-18(22-23-19)15-26-11-9-17-7-3-4-8-20(17)26/h3-4,7-9,11-12,16H,5-6,10,13-15H2,1-2H3,(H,22,23)
• InChIKey: GCRXVJTYEKKVNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.660903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6500472
• LogD (pH = 7.4): 1.0111758
• Log P: 2.136523
• Molar Refractivity: 108.8888 cm^3
• Polarizability: 42.0767 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.02
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5