N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 490512
• 分子式: C16H15F3N4O2
• 平均质量: 352.3111096
• 单一同位素质量: 352.1147104
• SMILES: c1(cc([nH]n1)C(=O)NCCCc1nc2c(o1)cc(cc2)C)C(F)(F)F
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2/c1-9-4-5-10-12(7-9)25-14(21-10)3-2-6-20-15(24)11-8-13(23-22-11)16(17,18)19/h4-5,7-8H,2-3,6H2,1H3,(H,20,24)(H,22,23)
• InChIKey: IHUBYACONUGORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.369403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7182271
• LogD (pH = 7.4): 2.6756732
• Log P: 2.7188005
• 摩尔折射率: 84.3 cm^3
• 极化性: 31.509724 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.89
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6