N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase ID: 839483
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1c(C2CNCC2)cccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H26N4O/c1-24(13-19-17-8-4-5-9-18(17)22-23-19)20(25)16-7-3-2-6-15(16)14-10-11-21-12-14/h2-3,6-7,14,21H,4-5,8-13H2,1H3,(H,22,23)
• InChIKey: CNDSFEYQXWDWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-2-(pyrrolidin-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• Synonyms: N-methyl-2-(3-pyrrolidinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8986164
• LogD (pH = 7.4): -0.5338476
• Log P: 2.3361652
• Molar Refractivity: 100.9643 cm^3
• Polarizability: 37.806667 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.91
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4