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

• ChemBase编号: 565970
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1nc(cs1)C(C)C)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1scc(n1)C(C)C
• InChI: InChI=1S/C23H30N4OS/c1-15(2)20-14-29-22(26-20)13-24-19-10-23(3,4)11-21-18(19)12-25-27(21)16-6-8-17(28-5)9-7-16/h6-9,12,14-15,19,24H,10-11,13H2,1-5H3
• InChIKey: XJZKFPORXKCVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8464038
• LogD (pH = 7.4): 4.380473
• Log P: 4.631019
• 摩尔折射率: 118.3088 cm^3
• 极化性: 46.335995 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.7
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4