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

• ChemBase编号: 538189
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(c2nc(n[nH]2)C2CC2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H17N5/c1-7-2-5-10-9(6-7)11(16-15-10)13-14-12(17-18-13)8-3-4-8/h7-8H,2-6H2,1H3,(H,15,16)(H,14,17,18)
• InChIKey: ZFQXVNJEDGGMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-(3-cyclopropyl-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: 7.387841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7004619
• LogD (pH = 7.4): 2.4113417
• Log P: 2.706117
• 摩尔折射率: 81.2166 cm^3
• 极化性: 26.366066 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.49
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2