1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 458189
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(CC(C2)(C)C)N
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2N
• InChI: InChI=1S/C16H21N3O/c1-16(2)8-14(17)13-10-18-19(15(13)9-16)11-4-6-12(20-3)7-5-11/h4-7,10,14H,8-9,17H2,1-3H3
• InChIKey: FBGZOVPHHCRXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59942937
• LogD (pH = 7.4): 0.4802998
• Log P: 2.3671143
• 摩尔折射率: 80.5933 cm^3
• 极化性: 31.699854 Å^3
• 极化表面积: 53.07 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: 1
• Log P: 3.02
• LOG S: -2.75
• 极化表面积: 53.07 Å^2
• 可自由旋转的化学键: 2