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

• ChemBase编号: 584677
• 分子式: C27H29N5
• 平均质量: 423.55266
• 单一同位素质量: 423.24229595
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1c(C)cccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C27H29N5/c1-18-9-6-12-25(20(18)3)32-26-13-7-11-24(23(26)17-31-32)28-14-21-15-29-27(30-16-21)22-10-5-4-8-19(22)2/h4-6,8-10,12,15-17,24,28H,7,11,13-14H2,1-3H3
• InChIKey: NIBIUSATXTYBRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-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): 3.288285
• LogD (pH = 7.4): 5.042547
• Log P: 5.8044157
• 摩尔折射率: 141.6926 cm^3
• 极化性: 50.779694 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -6.68
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5