2-methoxy-4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

• ChemBase编号: 632772
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1cc(c(cc1)O)OC)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H29N3O3/c1-24(2)12-20(25-14-16-5-10-22(28)23(11-16)30-4)19-15-26-27(21(19)13-24)17-6-8-18(29-3)9-7-17/h5-11,15,20,25,28H,12-14H2,1-4H3
• InChIKey: WMZRIUBVDLGIFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol
• IUPAC传统名: 2-methoxy-4-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenol
• 别名: 2-methoxy-4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.953794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.177585
• LogD (pH = 7.4): 2.804931
• Log P: 3.858135
• 摩尔折射率: 118.4246 cm^3
• 极化性: 46.24564 Å^3
• 极化表面积: 68.54 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: 6
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.71
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4