N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 684828
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H21N3O3/c26-22(18-4-1-3-16(11-18)13-24-10-2-9-23-24)25(19-6-7-19)14-17-5-8-20-21(12-17)28-15-27-20/h1-5,8-12,19H,6-7,13-15H2
• InChIKey: ARNLCZLLCMSRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2367191
• LogD (pH = 7.4): 3.236841
• Log P: 3.2368426
• Molar Refractivity: 116.0365 cm^3
• Polarizability: 40.01568 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.65
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6