5-methyl-3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 677041
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c2c3c(n[nH]2)CCC(C3)C)n(nc(n1)C)c1ncccc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C16H18N6/c1-10-6-7-13-12(9-10)15(20-19-13)16-18-11(2)21-22(16)14-5-3-4-8-17-14/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: ZIMCPCDIPZBQRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 13.203042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0704668
• LogD (pH = 7.4): 3.0706873
• Log P: 3.0706906
• 摩尔折射率: 96.6483 cm^3
• 极化性: 32.114353 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2