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

• ChemBase编号: 693923
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H20N4O/c1-20-15-8-3-2-6-13(15)16(19-20)17(22)21-10-12(11-21)14-7-4-5-9-18-14/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3
• InChIKey: XGZZUNOHBIHZQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8743976
• LogD (pH = 7.4): 1.9069417
• Log P: 1.907374
• 摩尔折射率: 95.6957 cm^3
• 极化性: 31.715063 Å^3
• 极化表面积: 51.02 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: 0
• Log P: -0.09
• LOG S: -1.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2