N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824716
• 分子式: C17H22F3N7O
• 平均质量: 397.3980896
• 单一同位素质量: 397.18379302
• SMILES: c1(nnn(c1)C1CCN(c2nc(C(F)(F)F)ccn2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1nccc(n1)C(F)(F)F)CC
• InChI: InChI=1S/C17H22F3N7O/c1-3-25(4-2)15(28)13-11-27(24-23-13)12-6-9-26(10-7-12)16-21-8-5-14(22-16)17(18,19)20/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3
• InChIKey: BZROXQWTPGJYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3540857
• LogD (pH = 7.4): 2.3545833
• Log P: 2.3545895
• 摩尔折射率: 109.477 cm^3
• 极化性: 35.097324 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.13
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5