1-(4-methoxyphenyl)-6,6-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 819303
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cscc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cscc1
• InChI: InChI=1S/C21H25N3OS/c1-21(2)10-19(22-12-15-8-9-26-14-15)18-13-23-24(20(18)11-21)16-4-6-17(25-3)7-5-16/h4-9,13-14,19,22H,10-12H2,1-3H3
• InChIKey: XBLGIUFRGGSCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(thiophen-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(3-thienylmethyl)-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): 1.4386779
• LogD (pH = 7.4): 3.0797648
• Log P: 4.30461
• 摩尔折射率: 107.0863 cm^3
• 极化性: 41.773502 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.14
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4