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

• ChemBase编号: 546955
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11-8-12(2)22(18-11)13-9-21(10-13)17(23)16-14-6-4-5-7-15(14)20(3)19-16/h8,13H,4-7,9-10H2,1-3H3
• InChIKey: BRIUZGLNTKNZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1-methyl-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): 1.7473527
• LogD (pH = 7.4): 1.7500169
• Log P: 1.750051
• 摩尔折射率: 111.4097 cm^3
• 极化性: 32.962997 Å^3
• 极化表面积: 55.95 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: 1.25
• LOG S: -2.55
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2