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

• ChemBase编号: 853613
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC1c1ccco1
• InChI: InChI=1S/C17H21N3O2/c1-19-13-7-3-2-6-12(13)16(18-19)17(21)20-10-4-8-14(20)15-9-5-11-22-15/h5,9,11,14H,2-4,6-8,10H2,1H3
• InChIKey: RPIOWVMCMNAWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5515778
• LogD (pH = 7.4): 2.5515807
• Log P: 2.551581
• 摩尔折射率: 95.1896 cm^3
• 极化性: 31.33403 Å^3
• 极化表面积: 51.27 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: 1.04
• LOG S: -2.27
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2