4-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

• ChemBase编号: 454551
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1(c(nc(n1)C(C)C)c1cc(ncc1)N)c1c(cncc1)C
• Canonical SMILES: Nc1nccc(c1)c1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C16H18N6/c1-10(2)15-20-16(12-4-7-19-14(17)8-12)22(21-15)13-5-6-18-9-11(13)3/h4-10H,1-3H3,(H2,17,19)
• InChIKey: SCGIFVJGPIJFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
• IUPAC传统名: 4-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]pyridin-2-amine
• 别名: 4-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.691812
• LogD (pH = 7.4): 2.514918
• Log P: 2.951641
• 摩尔折射率: 98.2625 cm^3
• 极化性: 33.350796 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.39
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 3