1-(3,4-dimethylphenyl)-N-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 713371
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2Nc1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N5/c1-13-7-9-16(11-14(13)2)25-19-6-4-5-18(17(19)12-21-25)22-20-10-8-15(3)23-24-20/h7-12,18H,4-6H2,1-3H3,(H,22,24)
• InChIKey: URONLIRQSXQRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-N-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,4-dimethylphenyl)-N-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,4-dimethylphenyl)-N-(6-methylpyridazin-3-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 17.16705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.534627
• LogD (pH = 7.4): 3.564042
• Log P: 3.5644302
• 摩尔折射率: 104.1332 cm^3
• 极化性: 38.21143 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.79
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3