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

• ChemBase编号: 467311
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O2/c1-22-18-10-4-3-9-16(18)19(21-22)20(24)23-12-6-11-17(23)14-7-5-8-15(13-14)25-2/h5,7-8,13,17H,3-4,6,9-12H2,1-2H3
• InChIKey: GBGVCMPNMJIWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]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): 3.33366
• LogD (pH = 7.4): 3.3336627
• Log P: 3.333663
• 摩尔折射率: 109.2619 cm^3
• 极化性: 36.966873 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3