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

• ChemBase编号: 526148
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c2c3c(n[nH]2)CCC(C3)C)n(nc(n1)C1CC1)c1ncccc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H20N6/c1-11-5-8-14-13(10-11)16(22-21-14)18-20-17(12-6-7-12)23-24(18)15-4-2-3-9-19-15/h2-4,9,11-12H,5-8,10H2,1H3,(H,21,22)
• InChIKey: ZEXDQDPABLITJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.785669
• LogD (pH = 7.4): 3.7858844
• Log P: 3.7858877
• 摩尔折射率: 104.0475 cm^3
• 极化性: 35.06849 Å^3
• 极化表面积: 72.28 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: 3.2
• LOG S: -4.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3