6,6-dimethyl-1-(4-methylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 324318
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1ccc(Oc3ncccn3)cc1)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C27H29N5O/c1-19-5-9-21(10-6-19)32-25-16-27(2,3)15-24(23(25)18-31-32)30-17-20-7-11-22(12-8-20)33-26-28-13-4-14-29-26/h4-14,18,24,30H,15-17H2,1-3H3
• InChIKey: FTRJRMNKXZXXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(4-methylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(4-methylphenyl)-N-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(4-methylphenyl)-N-[4-(2-pyrimidinyloxy)benzyl]-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): 2.5322015
• LogD (pH = 7.4): 4.136574
• Log P: 5.4508233
• 摩尔折射率: 131.4096 cm^3
• 极化性: 50.94147 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.41
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6