N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

• ChemBase编号: 457071
• 分子式: C15H19F3N8O
• 平均质量: 384.3595696
• 单一同位素质量: 384.16339193
• SMILES: c1(nnn(c1)CC)NC(=O)N1CCN(c2nc(C(F)(F)F)cc(n2)C)CC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N8O/c1-3-26-9-12(22-23-26)21-14(27)25-6-4-24(5-7-25)13-19-10(2)8-11(20-13)15(16,17)18/h8-9H,3-7H2,1-2H3,(H,21,27)
• InChIKey: VMXCLFGDYCUAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.866993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.209152
• LogD (pH = 7.4): 2.2114253
• Log P: 2.211597
• 摩尔折射率: 105.0657 cm^3
• 极化性: 32.76946 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.77
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4