N-[(3-chlorophenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 540815
• 分子式: C15H13ClF3N3O
• 平均质量: 343.7314296
• 单一同位素质量: 343.06992439
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(Cl)ccc2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H13ClF3N3O/c16-10-3-1-2-9(6-10)8-22(11-4-5-11)14(23)12-7-13(21-20-12)15(17,18)19/h1-3,6-7,11H,4-5,8H2,(H,20,21)
• InChIKey: QSYGZQQSYMQDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5525787
• LogD (pH = 7.4): 3.5062475
• Log P: 3.5532045
• 摩尔折射率: 80.725 cm^3
• 极化性: 29.331062 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5