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

• ChemBase编号: 379682
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H20N4O/c1-11-2-3-15-14(8-11)16(20-19-15)17(22)21-9-13(10-21)12-4-6-18-7-5-12/h4-7,11,13H,2-3,8-10H2,1H3,(H,19,20)
• InChIKey: HQXSWEJKIDEIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 11.258188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2780715
• LogD (pH = 7.4): 1.3907409
• Log P: 1.3925025
• 摩尔折射率: 85.3526 cm^3
• 极化性: 31.790554 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.55
• LOG S: -0.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2