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

• ChemBase编号: 445280
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nn(c2c1CCCC2)C)OC
• InChI: InChI=1S/C21H27N3O3/c1-23-18-7-5-4-6-16(18)20(22-23)21(25)24-11-10-14(13-24)17-12-15(26-2)8-9-19(17)27-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3
• InChIKey: PRYQBBGMZCOJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8905253
• LogD (pH = 7.4): 2.8905282
• Log P: 2.8905282
• 摩尔折射率: 116.0089 cm^3
• 极化性: 39.495472 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4