1-(3,4-dimethylphenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 442510
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCOCC1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C23H29N5OS/c1-16-6-7-18(12-17(16)2)28-22-5-3-4-21(20(22)15-26-28)24-13-19-14-25-23(30-19)27-8-10-29-11-9-27/h6-7,12,14-15,21,24H,3-5,8-11,13H2,1-2H3
• InChIKey: OHHNYVVZHQDBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1109328
• LogD (pH = 7.4): 3.8395126
• Log P: 4.4866414
• 摩尔折射率: 122.5449 cm^3
• 极化性: 46.681587 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.69
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5