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

• ChemBase编号: 824849
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(n(nc1c1ccncc1)c1cc(ncc1)C)C(CN1CCCC1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(CN1CCCC1)C)c1ccncc1
• InChI: InChI=1S/C20H24N6/c1-15(14-25-11-3-4-12-25)20-23-19(17-5-8-21-9-6-17)24-26(20)18-7-10-22-16(2)13-18/h5-10,13,15H,3-4,11-12,14H2,1-2H3
• InChIKey: KBYODJBZUGRXCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.277223
• LogD (pH = 7.4): -4.3199325E-4
• Log P: 2.6141474
• 摩尔折射率: 113.9672 cm^3
• 极化性: 40.397835 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.23
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5