N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 467988
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)15-6-14(22-23-15)16(26)24(1-2-25)10-17-7-11-3-12(8-17)5-13(4-11)9-17/h6,11-13,25H,1-5,7-10H2,(H,22,23)
• InChIKey: FUMCYLAGMXBSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-(2-hydroxyethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(1-adamantylmethyl)-N-(2-hydroxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.336939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4942932
• LogD (pH = 7.4): 2.4486165
• Log P: 2.4949098
• 摩尔折射率: 90.5732 cm^3
• 极化性: 33.562714 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.11
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6