5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 705615
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-24-11-6-5-8-18(24)15-25(2)21(27)19-13-17(22-23-19)14-26-12-10-16-7-3-4-9-20(16)26/h3-4,7,9-10,12-13,18H,5-6,8,11,14-15H2,1-2H3,(H,22,23)
• InChIKey: PABZBVGAEKHZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20495766
• LogD (pH = 7.4): 1.9763255
• Log P: 2.6933446
• Molar Refractivity: 108.5498 cm^3
• Polarizability: 42.076694 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: 3.4
• LOG S: -3.72
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5