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

• ChemBase编号: 361038
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1n(c3ncccn3)ccc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cccn1c1ncccn1
• InChI: InChI=1S/C25H28N6O/c1-25(2)14-22(28-16-19-6-4-13-30(19)24-26-11-5-12-27-24)21-17-29-31(23(21)15-25)18-7-9-20(32-3)10-8-18/h4-13,17,22,28H,14-16H2,1-3H3
• InChIKey: UBDITIJIOQQAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-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): 1.41953
• LogD (pH = 7.4): 3.117139
• Log P: 4.160963
• 摩尔折射率: 136.2207 cm^3
• 极化性: 48.65628 Å^3
• 极化表面积: 69.79 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: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.27
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 5