N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 414257
• 分子式: C19H17ClFN3O
• 平均质量: 357.8091832
• 单一同位素质量: 357.10441808
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCc2c(Cl)cccc2F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFN3O/c20-17-6-2-7-18(21)16(17)8-10-22-19(25)15-5-1-4-14(12-15)13-24-11-3-9-23-24/h1-7,9,11-12H,8,10,13H2,(H,22,25)
• InChIKey: QFNBEVKHBVOUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.921534
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.959653
• LogD (pH = 7.4): 3.9597747
• Log P: 3.9597764
• 摩尔折射率: 107.9379 cm^3
• 极化性: 36.148476 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6