N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 452133
• 分子式: C15H13ClF3N5O
• 平均质量: 371.7448296
• 单一同位素质量: 371.0760724
• SMILES: c1(c(c(n(n1)C)C(=O)NCCc1nc2c([nH]1)cccc2)Cl)C(F)(F)F
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13ClF3N5O/c1-24-12(11(16)13(23-24)15(17,18)19)14(25)20-7-6-10-21-8-4-2-3-5-9(8)22-10/h2-5H,6-7H2,1H3,(H,20,25)(H,21,22)
• InChIKey: BYHOIRDKNODTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.779861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.357371
• LogD (pH = 7.4): 2.5802305
• Log P: 2.5840774
• 摩尔折射率: 96.77 cm^3
• 极化性: 32.463894 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5