N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 631502
• 分子式: C20H17ClFN3O
• 平均质量: 369.8198832
• 单一同位素质量: 369.10441808
• SMILES: N(C(=O)c1cc(n2nccc2)ccc1)(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H17ClFN3O/c21-18-6-2-7-19(22)17(18)13-24(15-8-9-15)20(26)14-4-1-5-16(12-14)25-11-3-10-23-25/h1-7,10-12,15H,8-9,13H2
• InChIKey: QJHOPPHWSAQCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyrazol-1-yl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2937837
• LogD (pH = 7.4): 4.2938404
• Log P: 4.293841
• 摩尔折射率: 100.1365 cm^3
• 极化性: 38.002113 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5