2-{3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase编号: 428528
• 分子式: C18H17F3N6
• 平均质量: 374.3629896
• 单一同位素质量: 374.14667923
• SMILES: n1(c(nc(n1)C)C1CN(c2ncc(C(F)(F)F)cc2)CC1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCN(C1)c1ccc(cn1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H17F3N6/c1-12-24-17(27(25-12)16-4-2-3-8-22-16)13-7-9-26(11-13)15-6-5-14(10-23-15)18(19,20)21/h2-6,8,10,13H,7,9,11H2,1H3
• InChIKey: IDUAQUWIMBEAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6607153
• LogD (pH = 7.4): 3.8513258
• Log P: 3.8544252
• 摩尔折射率: 96.4156 cm^3
• 极化性: 34.225243 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4