2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

• ChemBase编号: 595690
• 分子式: C18H20F3N7
• 平均质量: 391.3935096
• 单一同位素质量: 391.17322834
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2cc(C(F)(F)F)ccn2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccc(c1)C(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C18H20F3N7/c1-26-16(11-27-8-6-22-12-27)24-25-17(26)13-3-2-7-28(10-13)15-9-14(4-5-23-15)18(19,20)21/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3
• InChIKey: PJZHESAIZIALAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine
• 别名: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75612473
• LogD (pH = 7.4): 1.8505899
• Log P: 1.9321976
• 摩尔折射率: 100.5586 cm^3
• 极化性: 35.588566 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5