N-(2,3-dihydro-1H-inden-1-yl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 774495
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c2nnc(NC3c4c(CC3)cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC1CCc2c1cccc2
• InChI: InChI=1S/C17H17N5/c1-22-11-10-18-17(22)15-8-9-16(21-20-15)19-14-7-6-12-4-2-3-5-13(12)14/h2-5,8-11,14H,6-7H2,1H3,(H,19,21)
• InChIKey: KHRFCJJWKAKEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.397072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6254625
• LogD (pH = 7.4): 2.6275365
• Log P: 2.627563
• 摩尔折射率: 99.0462 cm^3
• 极化性: 32.84903 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: 2.51
• LOG S: -3.47
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3